S1
Relative stability, structure and charge distribution of 33 isomers of the C7H7+ carbocation system
K. S. Kharnaior and R. H. Duncan Lyngdoh*
aDepartment of Chemistry, North-Eastern Hill University, Shillong 793 022, India
Geometrical calculation was performed using:
tropyl cation (1) :
HF/6-31G*.
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 1.599710 0.046826 -0.000031
2 6 0 1.034008 -1.221495 0.000141
3 6 0 -0.310314 -1.570002 -0.000017
4 6 0 -1.420969 -0.736272 -0.000147
5 6 0 -1.461604 0.651894 0.000091
6 6 0 -0.401619 1.549163 0.000103
7 6 0 0.960787 1.279886 -0.000141
8 1 0 2.674072 0.078276 -0.000069
9 1 0 1.728440 -2.041867 0.000323
10 1 0 -0.518716 -2.624427 -0.000036
11 1 0 -2.375287 -1.230762 -0.000341
12 1 0 -2.443213 1.089715 0.000211
13 1 0 -0.671339 2.589593 0.000240
14 1 0 1.606044 2.139472 -0.000328
------
Total energy = -268.8973596(Hartree/Particle)
Zero-point correction =0.127381
Sum of electronic and thermal Free Energies = -268.798797
S2
B3LYP/6-31G*.
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -1.354356 -0.874411 0.000972
2 6 0 -0.160766 -1.603957 -0.003951
3 6 0 1.153872 -1.125811 0.000590
4 6 0 1.599656 0.200198 0.003872
5 6 0 0.840833 1.375430 -0.002431
6 6 0 -0.551140 1.514905 -0.002742
7 6 0 -1.528070 0.513653 0.003699
8 1 0 -2.267944 -1.464162 0.002196
9 1 0 -0.269226 -2.685960 -0.009159
10 1 0 1.932058 -1.885359 0.001277
11 1 0 2.678653 0.335237 0.009099
12 1 0 1.407975 2.303245 -0.005718
13 1 0 -0.922886 2.536808 -0.006447
14 1 0 -2.558810 0.860149 0.008704
------
Total energy=-270.6786002(Hartree/Particle)
Zero-point correction=0.119509
Sum of electronic and thermal Free Energies= -270.588126
B3LYP/6-31G**.
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -1.344672 -0.889208 0.000960
2 6 0 -0.143160 -1.605613 -0.003902
3 6 0 1.166143 -1.113078 0.000583
4 6 0 1.597351 0.217731 0.003822
5 6 0 0.825688 1.384560 -0.002400
6 6 0 -0.567720 1.508759 -0.002707
7 6 0 -1.533602 0.496857 0.003651
8 1 0 -2.251725 -1.488942 0.002170
9 1 0 -0.239742 -2.688730 -0.009045
10 1 0 1.952610 -1.864033 0.001263
11 1 0 2.674791 0.364596 0.008981
12 1 0 1.382613 2.318531 -0.005644
13 1 0 -0.950648 2.526513 -0.006364
14 1 0 -2.568071 0.832020 0.008591
------
Total energy=-270.6890529(Hartree/Particle)
Zero-point correction= 0.119149
Sum of electronic and thermal Free Energies=-270.598939
S3
MP2/cc-pVDZ
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -0.806444 -1.408254 -0.000057
2 6 0 -1.603829 -0.247529 0.000207
3 6 0 -1.193497 1.099590 -0.000039
4 6 0 0.115562 1.618695 -0.000186
5 6 0 1.337600 0.918891 0.000119
6 6 0 1.552398 -0.472858 0.000134
7 6 0 0.598208 -1.508535 -0.000178
8 1 0 -1.351361 -2.359818 -0.000134
9 1 0 -2.687542 -0.414786 0.000480
10 1 0 -1.999946 1.842591 -0.000088
11 1 0 0.193647 2.712456 -0.000432
12 1 0 2.241422 1.539790 0.000277
13 1 0 2.601360 -0.792372 0.000312
14 1 0 1.002419 -2.527859 -0.000413
------
MP2=-269.8087003(Hartree/Particle)
Zero-point correction= 0.119540
Sum of electronic and thermal Free Energies= -269.718307
benzyl cation(2):
HF/6-31G*.
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 1.112747 1.231736 0.000008
2 6 0 -0.249773 1.238252 0.000010
3 6 0 -0.977464 0.000012 -0.000040
4 6 0 -0.249767 -1.238240 0.000012
5 6 0 1.112749 -1.231743 0.000005
6 6 0 1.784223 -0.000004 0.000002
7 1 0 1.671871 2.146962 0.000004
8 1 0 -0.794905 2.164167 0.000008
9 1 0 -0.794932 -2.164136 0.000017
10 1 0 1.671862 -2.146977 0.000001
11 1 0 2.859322 0.000003 -0.000004
12 6 0 -2.335235 -0.000009 -0.000092
13 1 0 -2.899066 0.915136 0.000273
14 1 0 -2.899036 -0.915172 0.000266
------
Total energy=-268.8867317(Hartree/Particle)
Zero-point correction= 0.125694
Sum of electronic and thermal Free Energies= -268.789939
S4
B3LYP/6-31G*.
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 1.121448 1.236012 0.000004
2 6 0 -0.254224 1.246377 0.000014
3 6 0 -0.983090 0.000002 -0.000029
4 6 0 -0.254225 -1.246374 0.000015
5 6 0 1.121447 -1.236014 0.000003
6 6 0 1.802496 -0.000001 -0.000004
7 1 0 1.684438 2.163231 0.000006
8 1 0 -0.807885 2.181003 0.000016
9 1 0 -0.807891 -2.180997 0.000019
10 1 0 1.684435 -2.163234 0.000002
11 1 0 2.889589 -0.000001 -0.000005
12 6 0 -2.353226 -0.000001 -0.000069
13 1 0 -2.923223 0.926399 0.000181
14 1 0 -2.923217 -0.926404 0.000183
------
Total energy=-270.6622707(Hartree/Particle)
Zero-point correction= 0.117617
Sum of electronic and thermal Free Energies= -270.573792
B3LYP/6-31G**.
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -1.121211 1.235622 0.000007
2 6 0 0.254259 1.246269 0.000015
3 6 0 0.982792 0.000001 -0.000026
4 6 0 0.254259 -1.246268 0.000025
5 6 0 -1.121210 -1.235623 -0.000003
6 6 0 -1.801998 0.000000 -0.000016
7 1 0 -1.683897 2.162383 0.000017
8 1 0 0.807570 2.180506 0.000023
9 1 0 0.807572 -2.180504 0.000039
10 1 0 -1.683896 -2.162384 -0.000008
11 1 0 -2.888685 0.000000 0.000018
12 6 0 2.352785 0.000000 -0.000080
13 1 0 2.921643 0.926459 0.000181
14 1 0 2.921641 -0.926461 0.000192
------
Total energy=-270.6728686(Hartree/Particle)
Zero-point correction= 0.117333
Sum of electronic and thermal Free Energies= -270.584675
S5
MP2/cc-pVDZ
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -1.127014 1.240622 0.000005
2 6 0 0.261501 1.253353 0.000017
3 6 0 0.979317 0.000000 -0.000029
4 6 0 0.261501 -1.253353 0.000018
5 6 0 -1.127014 -1.240623 0.000004
6 6 0 -1.812049 0.000000 -0.000011
7 1 0 -1.693491 2.176156 0.000007
8 1 0 0.822982 2.194359 0.000025
9 1 0 0.822982 -2.194359 0.000027
10 1 0 -1.693491 -2.176156 0.000005
11 1 0 -2.908549 0.000000 -0.000007
12 6 0 2.362056 0.000000 -0.000078
13 1 0 2.929895 0.938775 0.000192
14 1 0 2.929895 -0.938775 0.000194
------
MP2=-269.789599
Zero-point correction= 0.117371
Sum of electronic and thermal Free Energies= -269.701459
2,5-dimethylenylcyclopentenyl cation (3):
HF/6-31G*.
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 0.000000 -0.949951 -0.000170
2 6 0 -1.148917 -0.115962 0.000016
3 6 0 -0.664577 1.282474 -0.000045
4 6 0 0.664577 1.282474 -0.000019
5 6 0 1.148917 -0.115963 0.000010
6 6 0 2.404262 -0.607685 0.000090
7 6 0 -2.404262 -0.607685 0.000107
8 1 0 -2.590109 -1.666299 0.000024
9 1 0 -3.264445 0.037239 0.000078
10 1 0 -1.310037 2.138019 -0.000023
11 1 0 1.310037 2.138019 0.000021
12 1 0 3.264444 0.037240 0.000103
13 1 0 2.590110 -1.666299 0.000041
14 1 0 0.000000 -2.024128 -0.000182
------
Total energy=-268.8398894(Hartree/Particle)
Zero-point correction= 0.123497
Sum of electronic and thermal Free Energies= -268.745774
S6
B3LYP/6-31G*.
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 0.000000 -0.955998 -0.000338
2 6 0 1.154449 -0.116464 0.000028
3 6 0 0.674255 1.282343 -0.000071
4 6 0 -0.674255 1.282343 -0.000052
5 6 0 -1.154449 -0.116464 0.000025
6 6 0 -2.429509 -0.605184 0.000186
7 6 0 2.429509 -0.605184 0.000194
8 1 0 2.623154 -1.674581 0.000091
9 1 0 3.294793 0.053112 0.000209
10 1 0 1.327346 2.145955 -0.000037
11 1 0 -1.327346 2.145955 -0.000006
12 1 0 -3.294793 0.053112 0.000216
13 1 0 -2.623154 -1.674581 0.000093
14 1 0 0.000000 -2.041323 -0.000398
------
Total energy=-270.6167028(Hartree/Particle)
Zero-point correction= 0.115290
Sum of electronic and thermal Free Energies= -270.531031
B3LYP/6-31G**.
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 0.000000 -0.956733 -0.000658
2 6 0 1.154191 -0.116783 0.000055
3 6 0 0.674166 1.281933 -0.000136
4 6 0 -0.674166 1.281933 -0.000111
5 6 0 -1.154191 -0.116783 0.000050
6 6 0 -2.429330 -0.604498 0.000367
7 6 0 2.429330 -0.604498 0.000381
8 1 0 2.622231 -1.673437 0.000167
9 1 0 3.292819 0.055164 0.000395
10 1 0 1.326291 2.145415 -0.000053
11 1 0 -1.326291 2.145415 -0.000012
12 1 0 -3.292819 0.055164 0.000410
13 1 0 -2.622231 -1.673437 0.000177
14 1 0 0.000000 -2.041717 -0.000774
------
Total energy=-270.6274699(Hartree/Particle)
Zero-point correction= 0.115014
Sum of electronic and thermal Free Energies= -270.542075
S7
MP2/cc-pVDZ
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 0.000000 -0.960334 -0.000695
2 6 0 1.154653 -0.113303 0.000056
3 6 0 0.683441 1.286898 -0.000129
4 6 0 -0.683441 1.286898 -0.000129
5 6 0 -1.154653 -0.113303 0.000057
6 6 0 -2.440639 -0.609581 0.000410
7 6 0 2.440639 -0.609581 0.000409
8 1 0 2.618930 -1.690879 0.000153
9 1 0 3.311488 0.055839 0.000382
10 1 0 1.338979 2.160062 -0.000048
11 1 0 -1.338979 2.160062 -0.000049
12 1 0 -3.311488 0.055839 0.000382
13 1 0 -2.618930 -1.690879 0.000154
14 1 0 0.000000 -2.056208 -0.000847
------
MP2=-269.7432616
Zero-point correction= 0.115041
Sum of electronic and thermal Free Energies= -269.657950
7-norbornadienyl cation (4)
HF/6-31G*
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 1.416905 0.657984 -0.171569
2 6 0 1.416905 -0.657984 -0.171569
3 6 0 0.062458 -1.164273 0.245359
4 6 0 -1.088272 -0.689830 -0.579557
5 6 0 -1.088272 0.689830 -0.579557
6 6 0 0.062458 1.164273 0.245359
7 6 0 -0.628278 0.000000 0.926596
8 1 0 2.205761 1.317381 -0.473301
9 1 0 2.205761 -1.317380 -0.473301
10 1 0 -1.960172 -1.278750 -0.793423
11 1 0 -1.960173 1.278750 -0.793423
12 1 0 -0.051846 -2.155464 0.645047
13 1 0 -0.051846 2.155464 0.645047
14 1 0 -1.310914 0.000000 1.752969
------
Total energy= -268.8207572(Hartree/Particle)
Zero-point correction= 0.126649
Sum of electronic and thermal Free Energies= -268.721955
S8
B3LYP/6-31G*
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -0.256699 -1.409907 0.666703
2 6 0 -0.256699 -1.409907 -0.666703
3 6 0 -0.256699 0.006113 -1.176832
4 6 0 0.877956 0.874114 -0.698074
5 6 0 0.877956 0.874114 0.698074
6 6 0 -0.256699 0.006113 1.176832
7 6 0 -0.697063 0.881482 0.000000
8 1 0 -0.185752 -2.260586 1.332899
9 1 0 -0.185752 -2.260586 -1.332899
10 1 0 1.336859 1.657129 -1.294623
11 1 0 1.336859 1.657129 1.294623
12 1 0 -0.609039 0.238310 -2.177749
13 1 0 -0.609039 0.238310 2.177749
14 1 0 -1.276463 1.797562 0.000000
------
Total energy= -270.5938158(Hartree/Particle)
Zero-point correction= 0.117697
Sum of electronic and thermal Free Energies= -270.504125
B3LYP/6-31G**
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -0.256604 -1.409737 0.666575
2 6 0 -0.256604 -1.409737 -0.666575
3 6 0 -0.256604 0.006186 -1.176510
4 6 0 0.877881 0.873795 -0.697962
5 6 0 0.877881 0.873795 0.697962
6 6 0 -0.256604 0.006186 1.176510
7 6 0 -0.697647 0.882175 0.000000
8 1 0 -0.186801 -2.260463 1.331787
9 1 0 -0.186801 -2.260463 -1.331787
10 1 0 1.338670 1.654971 -1.294594
11 1 0 1.338670 1.654971 1.294594
12 1 0 -0.608137 0.238842 -2.177069
13 1 0 -0.608137 0.238842 2.177069
14 1 0 -1.277663 1.797333 0.000000
------
Total energy= -270.6047637(Hartree/Particle)
Zero-point correction= 0.117424
Sum of electronic and thermal Free Energies= -270.515348
S9
MP2
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -0.260399 -1.408566 0.675623
2 6 0 -0.260399 -1.408566 -0.675623
3 6 0 -0.260399 0.004737 -1.183388
4 6 0 0.881633 0.868038 -0.705572
5 6 0 0.881633 0.868038 0.705572
6 6 0 -0.260399 0.004737 1.183388
7 6 0 -0.693883 0.887301 0.000000
8 1 0 -0.181318 -2.270552 1.340966
9 1 0 -0.181318 -2.270552 -1.340966
10 1 0 1.343971 1.661918 -1.302237
11 1 0 1.343971 1.661918 1.302237
12 1 0 -0.616062 0.249762 -2.189102
13 1 0 -0.616062 0.249762 2.189102
14 1 0 -1.259901 1.823423 0.000000
------
MP2=-269.7442756
Zero-point correction= 0.117422
Sum of electronic and thermal Free Energies= -269.654867
1-vinylcyclopentadienyl cation(5):
HF/6-31G*
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 0.327625 1.129865 0.000104
2 6 0 1.644853 0.984131 -0.000273
3 6 0 1.978564 -0.496713 0.000310
4 6 0 0.846601 -1.195097 -0.000091
5 6 0 -0.253570 -0.231576 -0.000010
6 6 0 -1.611467 -0.596771 -0.000127
7 6 0 -2.594509 0.331395 -0.000217
8 1 0 -0.225079 2.044936 0.000214
9 1 0 2.381772 1.762838 -0.000310
10 1 0 2.978616 -0.883972 0.000362
11 1 0 0.719209 -2.257820 -0.000222
12 1 0 -1.857801 -1.641990 0.000023
13 1 0 -2.396886 1.386257 0.000772
14 1 0 -3.628416 0.038344 0.000987
------
Total energy=-268.8278917(Hartree/Particle)
Zero-point correction= 0.123100
Sum of electronic and thermal Free Energies=-268.734571
S10
B3LYP/6-31G*
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -0.330348 1.130962 0.000032
2 6 0 -1.663419 0.992016 -0.000260
3 6 0 -1.990857 -0.496410 0.000467
4 6 0 -0.834274 -1.204391 -0.000287
5 6 0 0.249033 -0.243703 0.000159
6 6 0 1.616042 -0.596073 -0.000018
7 6 0 2.612152 0.341747 -0.000118
8 1 0 0.233041 2.053054 -0.000017
9 1 0 -2.410255 1.776267 -0.000429
10 1 0 -2.998884 -0.896463 0.000354
11 1 0 -0.712836 -2.279158 -0.000722
12 1 0 1.873275 -1.652049 0.000043
13 1 0 2.407924 1.408355 0.000405
14 1 0 3.657764 0.045103 0.000506
------
Total energy=-270.6001051(Hartree/Particle)
Zero-point correction= 0.114518
Sum of electronic and thermal Free Energies= -270.515677
B3LYP/6-31G**.
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 0.330305 1.131198 -0.000040
2 6 0 1.663011 0.991636 0.000222
3 6 0 1.990427 -0.496307 -0.000380
4 6 0 0.834509 -1.204369 0.000233
5 6 0 -0.249406 -0.243694 -0.000149
6 6 0 -1.616377 -0.596262 0.000005
7 6 0 -2.611254 0.341830 0.000074
8 1 0 -0.232374 2.052798 0.000010
9 1 0 2.409198 1.775717 0.000381
10 1 0 2.997972 -0.896260 -0.000253
11 1 0 0.712927 -2.278362 0.000603
12 1 0 -1.873065 -1.651804 0.000010
13 1 0 -2.405290 1.407574 -0.000262
14 1 0 -3.656654 0.046149 -0.000279
------
Total energy =-270.6110884(Hartree/Particle)
Zero-point correction= 0.114269
Sum of electronic and thermal Free Energies= -270.526920
S11
MP2/cc-pVDZ
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 0.313238 1.131533 -0.000014
2 6 0 1.664127 0.998087 0.000170
3 6 0 2.002955 -0.487277 -0.000333
4 6 0 0.839577 -1.210311 0.000225
5 6 0 -0.251091 -0.250343 -0.000189
6 6 0 -1.619639 -0.611864 -0.000006
7 6 0 -2.610432 0.349189 0.000129
8 1 0 -0.254610 2.061000 0.000077
9 1 0 2.404969 1.800704 0.000339
10 1 0 3.020123 -0.889600 -0.000198
11 1 0 0.724794 -2.294644 0.000624
12 1 0 -1.884227 -1.673954 -0.000053
13 1 0 -2.374939 1.418335 -0.000287
14 1 0 -3.668513 0.064075 -0.000394
------
MP2=-269.725367
Zero-point correction= 0.114399
Sum of electronic and thermal Free Energies= -269.641155
bicyclo[3.2.0]heptadienyl cation(6):
HF/6-31G*
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -0.978015 1.119674 -0.033101
2 6 0 -1.726628 0.000013 -0.338785
3 6 0 -0.978044 -1.119659 -0.033072
4 6 0 0.322275 -0.771092 0.582057
5 6 0 1.517607 -0.657595 -0.384217
6 6 0 1.517648 0.657569 -0.384180
7 6 0 0.322286 0.771089 0.582057
8 1 0 -1.285573 2.127600 -0.250815
9 1 0 -2.688711 0.000019 -0.811315
10 1 0 -1.285619 -2.127581 -0.250780
11 1 0 0.512054 -1.291897 1.513919
12 1 0 2.126467 -1.419195 -0.829779
13 1 0 2.126549 1.419158 -0.829705
14 1 0 0.512058 1.291893 1.513920
------
Total energy= -268.8150397(Hartree/Particle)
Zero-point correction= 0.124740
Sum of electronic and thermal Free Energies= -268.718806
S12
B3LYP/6-31G*
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 0.976469 -1.132382 -0.026403
2 6 0 1.723088 0.000270 -0.349875
3 6 0 0.975895 1.132677 -0.026859
4 6 0 -0.306299 0.774457 0.590336
5 6 0 -1.524098 0.662080 -0.391343
6 6 0 -1.523434 -0.662520 -0.391967
7 6 0 -0.306078 -0.774571 0.590285
8 1 0 1.279652 -2.151746 -0.255261
9 1 0 2.688658 0.000414 -0.842757
10 1 0 1.278656 2.152123 -0.255915
11 1 0 -0.544139 1.305198 1.520140
12 1 0 -2.126691 1.451384 -0.824985
13 1 0 -2.125317 -1.452009 -0.826260
14 1 0 -0.544081 -1.305422 1.519989
------
Total energy= -270.5904519(Hartree/Particle)
Zero-point correction= 0.115497
Sum of electronic and thermal Free Energies= -270.503741
B3LYP/6-31G**
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -0.975834 1.132347 -0.026894
2 6 0 -1.722776 0.000000 -0.349676
3 6 0 -0.975836 -1.132344 -0.026879
4 6 0 0.305656 -0.774255 0.590164
5 6 0 1.523761 -0.662222 -0.391340
6 6 0 1.523776 0.662213 -0.391327
7 6 0 0.305654 0.774260 0.590159
8 1 0 -1.278733 2.151372 -0.255914
9 1 0 -2.688051 -0.000002 -0.841807
10 1 0 -1.278729 -2.151370 -0.255904
11 1 0 0.543629 -1.305625 1.519075
12 1 0 2.125909 -1.450814 -0.824892
13 1 0 2.125939 1.450801 -0.824865
14 1 0 0.543634 1.305639 1.519063
------
Total energy= -270.6014935(Hartree/Particle)
Zero-point correction= 0.115226
Sum of electronic and thermal Free Energies= -270.515055
S13
MP2
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -0.966119 1.137635 -0.020149
2 6 0 -1.717136 0.000060 -0.357972
3 6 0 -0.966247 -1.137567 -0.020048
4 6 0 0.308535 -0.775072 0.606754
5 6 0 1.505014 -0.672412 -0.404864
6 6 0 1.505167 0.672309 -0.404732
7 6 0 0.308585 0.775049 0.606761
8 1 0 -1.265145 2.165354 -0.263784
9 1 0 -2.680055 0.000091 -0.874521
10 1 0 -1.265360 -2.165267 -0.263651
11 1 0 0.562749 -1.312957 1.536479
12 1 0 2.108964 -1.465826 -0.852899
13 1 0 2.109281 1.465677 -0.852627
14 1 0 0.562773 1.312914 1.536504
------
MP2=-269.7242823
Zero-point correction= 0.115251
Sum of electronic and thermal Free Energies= -269.637905
o-tolyl cation (7):
HF/6-31G*
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -1.001710 -0.074004 -0.000016
2 6 0 -0.242094 1.132902 0.000040
3 6 0 1.143111 1.163130 0.000003
4 6 0 1.898885 -0.006813 -0.000043
5 6 0 1.262518 -1.258596 0.000002
6 6 0 -0.042257 -0.985537 0.000087
7 6 0 -2.505995 -0.189818 -0.000037
8 1 0 -0.813059 2.044085 0.000042
9 1 0 1.642282 2.112712 -0.000013
10 1 0 2.972482 0.014091 -0.000094
11 1 0 1.742864 -2.216801 -0.000047
12 1 0 -2.937976 0.799768 -0.001098
13 1 0 -2.840730 -0.719800 0.882123
14 1 0 -2.840624 -0.721638 -0.881124
------
Total energy= -268.8062782(Hartree/Particle)
Zero-point correction= 0.121804
Sum of electronic and thermal Free Energies= -268.715233
S14
B3LYP/6-31G*
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -1.014644 -0.100395 -0.000021
2 6 0 -0.240742 1.126171 -0.000017
3 6 0 1.150080 1.177665 0.000008
4 6 0 1.912707 0.007699 0.000018
5 6 0 1.266597 -1.264445 -0.000016
6 6 0 -0.039131 -0.998531 0.000009
7 6 0 -2.517701 -0.177008 0.000010
8 1 0 -0.851994 2.027672 -0.000040
9 1 0 1.643451 2.143734 0.000007
10 1 0 2.999448 0.008197 0.000029
11 1 0 1.779566 -2.219095 -0.000033
12 1 0 -2.935254 0.830799 -0.000922
13 1 0 -2.869109 -0.708296 0.889618
14 1 0 -2.869103 -0.709946 -0.888603
------
Total energy= -270.5921946(Hartree/Particle)
Zero-point correction= 0.113409
Sum of electronic and thermal Free Energies= -270.509619
B3LYP/6-31G**
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -1.014916 -0.100080 -0.000018
2 6 0 -0.240583 1.126119 -0.000008
3 6 0 1.149818 1.177357 0.000008
4 6 0 1.912168 0.007602 0.000006
5 6 0 1.266191 -1.264320 -0.000004
6 6 0 -0.039306 -0.998116 -0.000008
7 6 0 -2.516840 -0.177008 0.000009
8 1 0 -0.851939 2.027074 -0.000031
9 1 0 1.643158 2.142930 0.000009
10 1 0 2.998463 0.008002 0.000018
11 1 0 1.778227 -2.218925 0.000007
12 1 0 -2.933965 0.829887 -0.000851
13 1 0 -2.866570 -0.708383 0.889011
14 1 0 -2.866561 -0.709905 -0.888076
------
Total energy= -270.6030032(Hartree/Particle)
Zero-point correction= 0.113097
Sum of electronic and thermal Free Energies= -270.520735
S15
MP2/cc-pVDZ
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -1.036609 -0.113006 -0.000035
2 6 0 -0.238621 1.117715 -0.000014
3 6 0 1.160825 1.183973 0.000005
4 6 0 1.932866 0.010984 0.000016
5 6 0 1.278630 -1.269425 0.000000
6 6 0 -0.034703 -0.990044 -0.000010
7 6 0 -2.540350 -0.172646 0.000018
8 1 0 -0.867454 2.018848 -0.000018
9 1 0 1.646579 2.163321 0.000011
10 1 0 3.028559 0.010450 0.000020
11 1 0 1.783989 -2.237901 -0.000011
12 1 0 -2.942593 0.849201 -0.000648
13 1 0 -2.890636 -0.704021 0.897696
14 1 0 -2.890678 -0.705207 -0.896935
------
MP2=-269.7205084
Zero-point correction= 0.112955
Sum of electronic and thermal Free Energies= -269.638697
m-tolyl cation (8):
HF/6-31G*
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -0.015932 1.128061 -0.000356
2 6 0 1.366634 0.997496 0.000144
3 6 0 2.004163 -0.264190 0.000269
4 6 0 0.987004 -1.112071 0.000229
5 6 0 -0.325921 -1.279950 -0.000393
6 6 0 -0.877693 0.030128 -0.000584
7 1 0 -0.435590 2.115349 -0.000622
8 1 0 2.003357 1.863258 0.000145
9 1 0 3.060059 -0.443836 0.000127
10 1 0 -0.884897 -2.194937 -0.000399
11 1 0 -2.806725 -0.283681 0.886985
12 6 0 -2.382418 0.172884 0.000381
13 1 0 -2.660194 1.217533 -0.013244
14 1 0 -2.811032 -0.307831 -0.871131
------
Total energy= -268.8018851(Hartree/Particle)
Zero-point correction= 0.121191
Sum of electronic and thermal Free Energies= -268.711561
S16
B3LYP/6-31G*
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -0.015879 1.147293 -0.000491
2 6 0 1.369854 1.002700 0.000220
3 6 0 2.013507 -0.279408 0.000407
4 6 0 0.989586 -1.123427 0.000265
5 6 0 -0.324312 -1.286803 -0.000602
6 6 0 -0.885006 0.047136 -0.000749
7 1 0 -0.436342 2.147313 -0.000889
8 1 0 2.040523 1.859711 0.000199
9 1 0 3.084340 -0.438111 0.000143
10 1 0 -0.917462 -2.193673 -0.000302
11 1 0 -2.817670 -0.301285 0.894640
12 6 0 -2.389717 0.164618 0.000515
13 1 0 -2.679511 1.218572 -0.012781
14 1 0 -2.822077 -0.325183 -0.878407
------
Total energy= -270.5889466(Hartree/Particle)
Zero-point correction= 0.112715
Sum of electronic and thermal Free Energies= -270.507277
B3LYP/6-31G**
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -0.016005 1.147060 -0.000466
2 6 0 1.369465 1.002160 0.000260
3 6 0 2.013462 -0.279473 0.000360
4 6 0 0.989139 -1.122678 0.000266
5 6 0 -0.324523 -1.286722 -0.000553
6 6 0 -0.885246 0.047117 -0.000775
7 1 0 -0.435925 2.146699 -0.000847
8 1 0 2.039808 1.858789 0.000227
9 1 0 3.083775 -0.437584 -0.000006
10 1 0 -0.917428 -2.193081 -0.000182
11 1 0 -2.815876 -0.301042 0.893866
12 6 0 -2.388991 0.164744 0.000483
13 1 0 -2.677880 1.217698 -0.012690
14 1 0 -2.820277 -0.324733 -0.877814
------
Total energy= -270.5998534(Hartree/Particle)
Zero-point correction= 0.112404
Sum of electronic and thermal Free Energies= -270.518751
S17
MP2
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -0.012260 1.155707 -0.000530
2 6 0 1.381543 1.002812 0.000329
3 6 0 2.029070 -0.291953 0.000525
4 6 0 0.982107 -1.121567 0.000275
5 6 0 -0.340011 -1.296507 -0.000705
6 6 0 -0.889371 0.052417 -0.000990
7 1 0 -0.431374 2.165658 -0.000977
8 1 0 2.066759 1.859701 0.000045
9 1 0 3.107546 -0.456696 -0.000161
10 1 0 -0.943659 -2.206841 0.000004
11 1 0 -2.818235 -0.299949 0.903143
12 6 0 -2.396880 0.170653 0.000635
13 1 0 -2.683281 1.232446 -0.012591
14 1 0 -2.822945 -0.323696 -0.886702
------
MP2=-269.717522
Zero-point correction= 0.112150
Sum of electronic and thermal Free Energies= -269.634897
11-vinyliumcyclopent-1.4-diene cation (9):
HF/6-31G*
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 0.313352 0.057864 -0.000814
2 6 0 -0.620547 1.212485 -0.000230
3 6 0 -1.860218 0.747522 0.000373
4 6 0 -1.873668 -0.761291 0.000466
5 6 0 -0.431209 -1.107699 -0.000401
6 6 0 1.667033 0.019673 -0.001267
7 6 0 2.944494 -0.006670 0.000907
8 1 0 -0.302427 2.235346 -0.000347
9 1 0 -2.757711 1.333352 0.000901
10 1 0 -2.362336 -1.198849 0.871233
11 1 0 -2.363579 -1.199054 -0.869483
12 1 0 -0.030588 -2.104350 -0.000781
13 1 0 3.488538 -0.018955 0.931685
14 1 0 3.492680 -0.018801 -0.927403
------
Total energy=-268.8122477(Hartree/Particle)
Zero-point correction= 0.121121
Sum of electronic and thermal Free Energies= -268.720938
S18
B3LYP/6-31G*
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 0.312198 0.055138 -0.000388
2 6 0 -0.604484 1.217701 -0.000233
3 6 0 -1.867165 0.757101 0.000264
4 6 0 -1.881248 -0.750508 0.000289
5 6 0 -0.453035 -1.120530 -0.000309
6 6 0 1.673539 0.015535 -0.000605
7 6 0 2.959362 -0.011858 0.000488
8 1 0 -0.270994 2.247149 -0.000364
9 1 0 -2.769027 1.356880 0.000617
10 1 0 -2.395394 -1.199674 0.869338
11 1 0 -2.396051 -1.199687 -0.868365
12 1 0 -0.057550 -2.131290 -0.000513
13 1 0 3.525976 -0.024400 0.934401
14 1 0 3.528034 -0.024450 -0.932148
------
Total energy=-270.5927047(Hartree/Particle)
Zero-point correction= 0.112550
Sum of electronic and thermal Free Energies= -270.510265
B3LYP/6-31G**
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 0.311924 0.054389 -0.000242
2 6 0 -0.603547 1.217414 -0.000227
3 6 0 -1.866389 0.757326 0.000224
4 6 0 -1.880264 -0.749332 0.000242
5 6 0 -0.453879 -1.120852 -0.000305
6 6 0 1.673419 0.015044 -0.000404
7 6 0 2.958588 -0.011668 0.000362
8 1 0 -0.270446 2.246258 -0.000365
9 1 0 -2.767367 1.357261 0.000502
10 1 0 -2.394517 -1.199081 0.868032
11 1 0 -2.395076 -1.199068 -0.867224
12 1 0 -0.059210 -2.131575 -0.000472
13 1 0 3.523020 -0.023875 0.934762
14 1 0 3.524490 -0.023841 -0.933130
------
Total energy=-270.6039592(Hartree/Particle)
Zero-point correction= 0.112189
Sum of electronic and thermal Free Energies= -270.521893
S19
MP2/cc-pVDZ
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 0.304860 0.071009 -0.000095
2 6 0 -0.615778 1.228258 -0.000072
3 6 0 -1.887774 0.741767 0.000071
4 6 0 -1.880219 -0.764344 0.000086
5 6 0 -0.444765 -1.118472 -0.000088
6 6 0 1.679585 0.029277 -0.000173
7 6 0 2.981362 -0.016357 0.000134
8 1 0 -0.296517 2.271433 -0.000114
9 1 0 -2.800271 1.342179 0.000163
10 1 0 -2.386778 -1.220477 0.878197
11 1 0 -2.386950 -1.220477 -0.877929
12 1 0 -0.023869 -2.130123 -0.000139
13 1 0 3.535069 -0.034579 0.950209
14 1 0 3.535696 -0.034782 -0.949561
------
MP2=-269.7147117
Zero-point correction= 0.112106
Sum of electronic and thermal Free Energies= -269.632941
p-tolyl (10):
HF/6-31G*
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -0.812019 0.000881 -0.010557
2 6 0 -0.109671 -1.206580 -0.006703
3 6 0 1.299405 -1.268899 0.001118
4 6 0 1.685616 -0.000675 0.009943
5 6 0 1.301322 1.267671 0.001825
6 6 0 -0.108406 1.207039 -0.007374
7 6 0 -2.323449 0.000579 0.007138
8 1 0 -0.630467 -2.146574 -0.011764
9 1 0 1.889577 -2.163289 0.000376
10 1 0 1.892332 2.161506 0.001282
11 1 0 -0.627640 2.147827 -0.012886
12 1 0 -2.717767 -0.861409 -0.514542
13 1 0 -2.718212 0.890632 -0.464327
14 1 0 -2.684608 -0.028788 1.029516
------
Total energy= -268.7995059(Hartree/Particle)
Zero-point correction= 0.121132
Sum of electronic and thermal Free Energies= -268.709342
S20
B3LYP/6-31G*
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -0.827564 0.000501 -0.010257
2 6 0 -0.114168 -1.207709 -0.007422
3 6 0 1.316996 -1.271393 0.001043
4 6 0 1.697488 -0.000403 0.011291
5 6 0 1.318275 1.270666 0.000607
6 6 0 -0.113383 1.207876 -0.007010
7 6 0 -2.337930 0.000505 0.006094
8 1 0 -0.617481 -2.172520 -0.011051
9 1 0 1.891015 -2.190029 0.000204
10 1 0 1.892615 2.189091 -0.000418
11 1 0 -0.615718 2.173162 -0.010283
12 1 0 -2.741137 -0.870692 -0.516486
13 1 0 -2.741104 0.899536 -0.466562
14 1 0 -2.706471 -0.028807 1.038526
------
Total energy=-270.585434(Hartree/Particle)
Zero-point correction= 0.112605
Sum of electronic and thermal Free Energies= -270.503746
B3LYP6-31G**
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -0.827281 0.000511 -0.010194
2 6 0 -0.114298 -1.207843 -0.006858
3 6 0 1.316539 -1.271481 0.000518
4 6 0 1.696225 -0.000419 0.011365
5 6 0 1.317841 1.270739 0.000923
6 6 0 -0.113477 1.208020 -0.007246
7 6 0 -2.336771 0.000521 0.005990
8 1 0 -0.617598 -2.172092 -0.010343
9 1 0 1.890143 -2.189713 -0.000690
10 1 0 1.891792 2.188745 -0.000146
11 1 0 -0.615781 2.172753 -0.011022
12 1 0 -2.738706 -0.870393 -0.515627
13 1 0 -2.738788 0.898539 -0.466910
14 1 0 -2.703733 -0.028129 1.037754
------
Total energy=-270.5963526(Hartree/Particle)
Zero-point correction= 0.112315
Sum of electronic and thermal Free Energies= -270.515022
S21
MP2
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -0.833761 0.000722 -0.013401
2 6 0 -0.116948 -1.213745 -0.006979
3 6 0 1.327858 -1.285786 0.001129
4 6 0 1.690676 -0.000685 0.011490
5 6 0 1.329689 1.284687 0.000770
6 6 0 -0.115586 1.214107 -0.006614
7 6 0 -2.345286 0.000660 0.007781
8 1 0 -0.621188 -2.188569 -0.012067
9 1 0 1.907322 -2.210783 0.001147
10 1 0 1.909842 2.209240 0.000561
11 1 0 -0.618429 2.189615 -0.011396
12 1 0 -2.744803 -0.878063 -0.519545
13 1 0 -2.744984 0.905721 -0.472471
14 1 0 -2.707615 -0.026916 1.048713
------
MP2=-269.7139103
Zero-point correction= 0.112108
Sum of electronic and thermal Free Energies= -269.632845
tricyclo[3.2.0.01,6]heptaenylcation (11):
HF/6-31G*
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 0.527564 0.391714 -0.491245
2 6 0 -0.514963 1.231762 -0.097987
3 6 0 -1.728047 0.472612 0.061754
4 6 0 -1.422901 -0.839970 0.002541
5 6 0 0.032367 -1.005291 -0.284983
6 6 0 0.968828 -0.467589 0.744310
7 6 0 1.978253 0.199175 -0.090849
8 1 0 0.732591 -0.252558 1.768264
9 1 0 -0.420443 2.282826 0.109182
10 1 0 2.548888 -0.382290 -0.795414
11 1 0 2.516139 1.014280 0.360107
12 1 0 -2.682066 0.901151 0.294092
13 1 0 -2.108323 -1.654979 0.131643
14 1 0 0.366614 -1.802900 -0.929120
------
Total energy= -268.7874399(Hartree/Particle)
Zero-point correction= 0.125143
Sum of electronic and thermal Free Energies= -268.690630
S22
B3LYP/6-31G*
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 0.523471 0.395225 -0.480305
2 6 0 -0.535796 1.242693 -0.087587
3 6 0 -1.741221 0.477599 0.059440
4 6 0 -1.429598 -0.856215 -0.000857
5 6 0 0.025127 -1.007893 -0.286011
6 6 0 1.002406 -0.478978 0.748998
7 6 0 1.991460 0.212232 -0.107288
8 1 0 0.780427 -0.282802 1.793081
9 1 0 -0.443716 2.305218 0.121766
10 1 0 2.562482 -0.365366 -0.834114
11 1 0 2.539335 1.035607 0.345100
12 1 0 -2.710131 0.899561 0.297367
13 1 0 -2.119164 -1.682982 0.126795
14 1 0 0.375676 -1.817211 -0.928332
------
Total energy= -270.5727158(Hartree/Particle)
Zero-point correction= 0.116482
Sum of electronic and thermal Free Energies= -270.484776
B3LYP/6-31G**
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 0.523223 0.395248 -0.479916
2 6 0 -0.535596 1.242733 -0.087032
3 6 0 -1.740769 0.477458 0.059198
4 6 0 -1.429312 -0.856134 -0.000885
5 6 0 0.025091 -1.007821 -0.285981
6 6 0 1.002205 -0.478640 0.748909
7 6 0 1.991033 0.212116 -0.107641
8 1 0 0.781532 -0.283943 1.793174
9 1 0 -0.443672 2.305026 0.121659
10 1 0 2.560453 -0.365324 -0.834903
11 1 0 2.538825 1.034723 0.344534
12 1 0 -2.709358 0.898955 0.296480
13 1 0 -2.118625 -1.682429 0.127141
14 1 0 0.375586 -1.816769 -0.928003
------
Total energy= -270.5834482(Hartree/Particle)
Zero-point correction= 0.116169
Sum of electronic and thermal Free Energies= -270.495824
S23
MP2
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 0.542981 0.337255 -0.561403
2 6 0 -0.468033 1.232154 -0.115024
3 6 0 -1.714077 0.523445 0.050040
4 6 0 -1.454020 -0.835031 0.001592
5 6 0 -0.005562 -1.034430 -0.262061
6 6 0 0.943361 -0.413498 0.789216
7 6 0 1.992486 0.169714 -0.091554
8 1 0 0.650472 -0.125778 1.806243
9 1 0 -0.305789 2.294502 0.106947
10 1 0 2.573277 -0.513967 -0.722051
11 1 0 2.532448 1.041830 0.293071
12 1 0 -2.670575 0.990687 0.294179
13 1 0 -2.181080 -1.640657 0.134450
14 1 0 0.378430 -1.924269 -0.777678
------
MP2=-269.7153734
Zero-point correction= 0.116348
Sum of electronic and thermal Free Energies= -269.627581
2,3-divinylcyclopropenyl cation (12):
HF/6-31G*
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 1.928304 -0.658298 -0.000091
2 6 0 0.687283 0.071175 -0.000059
3 6 0 0.000024 1.234762 0.000010
4 6 0 -0.687291 0.071203 0.000065
5 6 0 -1.928301 -0.658286 0.000096
6 6 0 -3.092004 -0.017142 -0.000011
7 1 0 -0.000052 2.305042 0.000013
8 1 0 -1.865850 -1.729503 0.000142
9 1 0 -4.019804 -0.557882 -0.000222
10 1 0 -3.155976 1.056012 -0.000237
11 6 0 3.091994 -0.017133 -0.000019
12 1 0 1.865873 -1.729517 -0.000102
13 1 0 3.155946 1.056022 0.000222
14 1 0 4.019804 -0.557855 0.000234
------
Total energy=-268.824051(Hartree/Particle)
Zero-point correction= 0.121646
Sum of electronic and thermal Free Energies= -268.733646
S24
B3LYP/6-31G*
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -1.935428 -0.658993 0.000008
2 6 0 -0.700153 0.060402 0.000013
3 6 0 -0.000008 1.239384 -0.000005
4 6 0 0.700156 0.060413 -0.000018
5 6 0 1.935428 -0.658987 -0.000013
6 6 0 3.116064 -0.010363 0.000021
7 1 0 0.000001 2.322032 -0.000006
8 1 0 1.880730 -1.743185 -0.000041
9 1 0 4.054214 -0.557068 0.000001
10 1 0 3.178362 1.074743 0.000012
11 6 0 -3.116060 -0.010360 -0.000012
12 1 0 -1.880737 -1.743191 0.000030
13 1 0 -3.178350 1.074746 0.000014
14 1 0 -4.054214 -0.557059 0.000022
------
Total energy=-270.5893332(Hartree/Particle)
Zero-point correction= 0.113609
Sum of electronic and thermal Free Energies= -270.507187
B3LYP/6-31G**
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 1.935111 -0.658982 -0.000013
2 6 0 0.699960 0.060401 -0.000019
3 6 0 0.000006 1.239659 -0.000010
4 6 0 -0.699962 0.060409 -0.000004
5 6 0 -1.935111 -0.658978 0.000002
6 6 0 -3.115083 -0.010443 0.000012
7 1 0 0.000001 2.321572 -0.000015
8 1 0 -1.880587 -1.742611 0.000000
9 1 0 -4.052506 -0.557133 0.000019
10 1 0 -3.176394 1.074080 0.000015
11 6 0 3.115080 -0.010441 0.000020
12 1 0 1.880593 -1.742616 -0.000029
13 1 0 3.176385 1.074082 0.000038
14 1 0 4.052506 -0.557126 0.000037
------
Total energy=-270.600303(Hartree/Particle)
Zero-point correction= 0.113343
Sum of electronic and thermal Free Energies= -270.518438
S25
MP2
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -0.778208 1.915543 0.000000
2 6 0 0.000000 0.706555 0.000000
3 6 0 1.234213 0.066871 0.000000
4 6 0 0.076340 -0.702419 0.000000
5 6 0 -0.566687 -1.988411 0.000000
6 6 0 0.185902 -3.119419 0.000000
7 1 0 2.325303 0.125988 0.000000
8 1 0 -1.659371 -2.013943 0.000000
9 1 0 -0.287074 -4.105890 0.000000
10 1 0 1.280579 -3.075267 0.000000
11 6 0 -0.152224 3.121244 0.000000
12 1 0 -1.867254 1.822867 0.000000
13 1 0 0.940816 3.195624 0.000000
14 1 0 -0.729014 4.050837 0.000000
------
MP2=-269.7114636
Zero-point correction= 0.113367
Sum of electronic and thermal Free Energies= -269.629709
bicyclo[4.1.0]heptadienyl cation (13):
HF/6-31G*
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -1.479365 -0.663251 -0.000158
2 6 0 -1.479365 0.663246 -0.000175
3 6 0 -0.259828 1.579637 0.000173
4 6 0 0.917052 0.676228 0.000150
5 6 0 0.917044 -0.676218 0.000016
6 6 0 -0.259824 -1.579637 0.000191
7 6 0 2.083671 -0.000005 -0.000226
8 1 0 3.155808 -0.000001 -0.000589
9 1 0 -0.235170 -2.226782 -0.870742
10 1 0 -0.235233 -2.226101 0.871646
11 1 0 -2.425647 -1.172626 -0.000402
12 1 0 -2.425647 1.172621 -0.000434
13 1 0 -0.235336 2.226216 0.871543
14 1 0 -0.235084 2.226670 -0.870844
------
Total energy=-268.8176961(Hartree/Particle)
Zero-point correction= 0.124676
Sum of electronic and thermal Free Energies= -268.722325
S26
B3LYP/6-31G*
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -1.489073 -0.670588 -0.000110
2 6 0 -1.489073 0.670587 -0.000125
3 6 0 -0.258108 1.578528 0.000115
4 6 0 0.916425 0.688088 0.000131
5 6 0 0.916423 -0.688086 0.000023
6 6 0 -0.258107 -1.578528 0.000129
7 6 0 2.096845 -0.000001 -0.000170
8 1 0 3.182626 0.000000 -0.000446
9 1 0 -0.227640 -2.247322 -0.872677
10 1 0 -0.227691 -2.246854 0.873308
11 1 0 -2.441979 -1.191796 -0.000288
12 1 0 -2.441979 1.191795 -0.000314
13 1 0 -0.227772 2.246949 0.873221
14 1 0 -0.227562 2.247227 -0.872764
------
Total energy=-270.5823186(Hartree/Particle)
Zero-point correction= 0.115789
Sum of electronic and thermal Free Energies= -270.496105
B3LYP/6-31G**
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -1.489029 -0.670325 -0.000101
2 6 0 -1.489029 0.670324 -0.000114
3 6 0 -0.258020 1.577565 0.000103
4 6 0 0.916113 0.688063 0.000128
5 6 0 0.916111 -0.688062 0.000025
6 6 0 -0.258020 -1.577565 0.000117
7 6 0 2.096418 -0.000001 -0.000159
8 1 0 3.181595 0.000000 -0.000418
9 1 0 -0.226364 -2.245838 -0.872044
10 1 0 -0.226414 -2.245413 0.872616
11 1 0 -2.441650 -1.190816 -0.000262
12 1 0 -2.441650 1.190816 -0.000288
13 1 0 -0.226490 2.245505 0.872532
14 1 0 -0.226291 2.245747 -0.872128
------
Total energy=-270.5929597(Hartree/Particle)
Zero-point correction= 0.115387
Sum of electronic and thermal Free Energies= -270.507171
S27
MP2
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -1.487428 -0.678854 -0.000101
2 6 0 -1.487428 0.678854 -0.000110
3 6 0 -0.262615 1.591693 0.000099
4 6 0 0.912170 0.694839 0.000127
5 6 0 0.912170 -0.694839 0.000033
6 6 0 -0.262615 -1.591693 0.000113
7 6 0 2.111583 0.000000 -0.000158
8 1 0 3.207068 0.000000 -0.000398
9 1 0 -0.227696 -2.256155 -0.882737
10 1 0 -0.227755 -2.255769 0.883264
11 1 0 -2.455594 -1.190602 -0.000250
12 1 0 -2.455594 1.190602 -0.000269
13 1 0 -0.227823 2.255855 0.883186
14 1 0 -0.227629 2.256069 -0.882816
------
MP2=-269.7129473
Zero-point correction= 0.115729
Sum of electronic and thermal Free Energies= -269.627073
spiro[2.4]hept-1,6-dienyl cation (14):
HF/6-31G*
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -0.523589 0.006835 -0.000010
2 6 0 0.409215 1.210788 0.000050
3 6 0 1.753665 0.577411 -0.000122
4 6 0 1.686171 -0.787507 0.000066
5 6 0 0.336758 -1.145174 -0.000060
6 6 0 -1.914905 -0.032214 -0.629227
7 6 0 -1.914895 -0.032207 0.629234
8 1 0 -2.362725 -0.003029 -1.598219
9 1 0 -2.362703 -0.003042 1.598232
10 1 0 0.289446 1.848803 0.873123
11 1 0 0.289388 1.848914 -0.872927
12 1 0 2.668380 1.142119 -0.000005
13 1 0 2.515548 -1.465576 0.000207
14 1 0 -0.031853 -2.155781 0.000003
------
Total energy= -268.796687(Hartree/Particle)
Zero-point correction= 0.121955
Sum of electronic and thermal Free Energies= -268.703859
S28
B3LYP/6-31G*
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 0.511946 -0.003605 -0.000002
2 6 0 -0.417160 1.203728 0.000006
3 6 0 -1.766143 0.588891 -0.000015
4 6 0 -1.693468 -0.789375 0.000009
5 6 0 -0.334120 -1.156231 -0.000007
6 6 0 1.933694 -0.024527 0.636178
7 6 0 1.933695 -0.024527 -0.636178
8 1 0 2.363817 0.001718 1.626118
9 1 0 2.363822 0.001708 -1.626116
10 1 0 -0.278363 1.859145 -0.874603
11 1 0 -0.278371 1.859132 0.874627
12 1 0 -2.687538 1.164287 -0.000006
13 1 0 -2.532283 -1.474627 0.000024
14 1 0 0.038249 -2.177487 0.000001
------
Total energy= -270.5760556(Hartree/Particle)
Zero-point correction= 0.113218
Sum of electronic and thermal Free Energies= -270.492274
B3LYP/6-31G**
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 0.511523 -0.003595 -0.000002
2 6 0 -0.417453 1.203011 -0.000002
3 6 0 -1.765560 0.588852 0.000001
4 6 0 -1.692818 -0.789230 0.000000
5 6 0 -0.333851 -1.156269 -0.000001
6 6 0 1.933379 -0.024079 0.636359
7 6 0 1.933381 -0.024077 -0.636355
8 1 0 2.363191 0.001575 1.625487
9 1 0 2.363199 0.001573 -1.625482
10 1 0 -0.279374 1.858034 -0.874024
11 1 0 -0.279373 1.858033 0.874021
12 1 0 -2.686558 1.164170 0.000005
13 1 0 -2.531270 -1.473918 0.000002
14 1 0 0.038586 -2.177150 -0.000004
------
Total energy= -270.5874046(Hartree/Particle)
Zero-point correction= 0.112932
Sum of electronic and thermal Free Energies= -270.503911
S29
MP2
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 0.501677 -0.000099 -0.000001
2 6 0 -0.416597 1.204989 0.000000
3 6 0 -1.770140 0.591550 0.000000
4 6 0 -1.697015 -0.795259 0.000000
5 6 0 -0.322930 -1.158311 0.000000
6 6 0 1.937515 -0.023948 0.645838
7 6 0 1.937515 -0.023947 -0.645838
8 1 0 2.354606 0.009561 1.651645
9 1 0 2.354608 0.009561 -1.651644
10 1 0 -0.274733 1.857552 -0.885003
11 1 0 -0.274733 1.857551 0.885005
12 1 0 -2.701478 1.169018 0.000000
13 1 0 -2.541168 -1.487876 0.000001
14 1 0 0.062753 -2.185222 0.000000
------
MP2=-269.706898
Zero-point correction= 0.112749
Sum of electronic and thermal Free Energies= -269.623736
hepta-1,4-diene-6-ynyl cation (15):
HF/6-31G*
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 3.734644 -0.255034 0.000195
2 6 0 2.594638 0.092567 -0.000203
3 6 0 1.261568 0.534406 -0.000058
4 6 0 0.176902 -0.298509 -0.000093
5 6 0 -1.100988 0.254553 -0.000002
6 6 0 -2.303895 -0.498123 -0.000008
7 6 0 -3.489085 0.133520 0.000094
8 1 0 4.747922 -0.569300 0.000457
9 1 0 1.114347 1.601474 -0.000064
10 1 0 0.308206 -1.363991 -0.000188
11 1 0 -1.188739 1.328236 0.000085
12 1 0 -2.248243 -1.570950 -0.000097
13 1 0 -3.561943 1.206399 0.000173
14 1 0 -4.414258 -0.412154 0.000084
------
Total energy=-268.7971258(Hartree/Particle)
Zero-point correction= 0.120868
Sum of electronic and thermal Free Energies= -268.707498
S30
B3LYP/6-31G*
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 3.760028 -0.276262 0.000298
2 6 0 2.600114 0.092362 -0.000169
3 6 0 1.287012 0.548365 -0.000206
4 6 0 0.172889 -0.279663 -0.000202
5 6 0 -1.110875 0.269037 -0.000015
6 6 0 -2.306051 -0.495583 -0.000008
7 6 0 -3.522937 0.112782 0.000170
8 1 0 4.779294 -0.606781 0.000611
9 1 0 1.140903 1.629767 0.000039
10 1 0 0.303805 -1.358326 -0.000326
11 1 0 -1.206145 1.355044 0.000121
12 1 0 -2.235057 -1.580570 -0.000143
13 1 0 -3.619130 1.196101 0.000310
14 1 0 -4.444751 -0.461469 0.000187
------
Total energy=-270.5775733(Hartree/Particle)
Zero-point correction= 0.112798
Sum of electronic and thermal Free Energies= -270.496317
B3LYP/6-31G**
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -3.759407 -0.275993 -0.000032
2 6 0 -2.599076 0.092088 0.000147
3 6 0 -1.286264 0.548086 -0.000090
4 6 0 -0.172472 -0.279874 -0.000035
5 6 0 1.110551 0.269129 -0.000021
6 6 0 2.305414 -0.495318 0.000005
7 6 0 3.521635 0.112814 0.000016
8 1 0 -4.778126 -0.605894 -0.000105
9 1 0 -1.140706 1.629309 0.000120
10 1 0 -0.303231 -1.358090 0.000006
11 1 0 1.205696 1.354928 -0.000039
12 1 0 2.234498 -1.579808 0.000023
13 1 0 3.616979 1.195670 0.000001
14 1 0 4.442598 -0.461709 0.000046
------
Total energy=-270.5885677(Hartree/Particle)
Zero-point correction= 0.112529
Sum of electronic and thermal Free Energies= -270.507584
S31
MP2
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 3.789141 -0.269525 0.000123
2 6 0 2.606579 0.099051 -0.000115
3 6 0 1.277393 0.555313 -0.000045
4 6 0 0.173117 -0.296363 -0.000060
5 6 0 -1.117575 0.258077 -0.000001
6 6 0 -2.316438 -0.509309 -0.000005
7 6 0 -3.531372 0.129006 0.000057
8 1 0 4.818698 -0.600364 0.000248
9 1 0 1.109098 1.642991 -0.000020
10 1 0 0.315405 -1.382523 -0.000117
11 1 0 -1.209207 1.354770 0.000053
12 1 0 -2.257195 -1.602892 -0.000057
13 1 0 -3.591107 1.223964 0.000111
14 1 0 -4.470762 -0.433438 0.000058
------
MP2=-269.6972254
Zero-point correction= 0.112466
Sum of electronic and thermal Free Energies= -269.616553
4-methylenyl-1-vinylcyclobutenyl cation (16):
HF/6-31G*
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 0.871579 -1.497166 -0.000143
2 6 0 1.829531 -0.526327 0.000476
3 6 0 0.842257 0.578492 0.000011
4 6 0 -0.172718 -0.534581 -0.000233
5 6 0 -1.581850 -0.654995 -0.000327
6 6 0 -2.377347 0.425974 0.000409
7 6 0 0.888705 1.892149 -0.000333
8 1 0 0.884510 -2.567596 -0.000278
9 1 0 2.903865 -0.547216 0.001074
10 1 0 -1.997363 -1.645756 -0.000799
11 1 0 -3.446887 0.324633 0.000673
12 1 0 -1.990997 1.426564 0.001122
13 1 0 0.010750 2.507833 -0.000855
14 1 0 1.835177 2.400271 -0.000099
------
Total energy=-268.8005814(Hartree/Particle)
Zero-point correction= 0.121898
Sum of electronic and thermal Free Energies= -268.709509
S32
B3LYP/6-31G*
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 0.874771 -1.514901 0.000005
2 6 0 1.839598 -0.517246 0.000129
3 6 0 0.845675 0.577036 0.000008
4 6 0 -0.175547 -0.546322 -0.000208
5 6 0 -1.582444 -0.662081 -0.000147
6 6 0 -2.390140 0.432780 0.000227
7 6 0 0.889311 1.907461 -0.000104
8 1 0 0.898387 -2.596829 0.000084
9 1 0 2.926611 -0.530331 0.000542
10 1 0 -2.010134 -1.661521 -0.000341
11 1 0 -3.471882 0.331397 0.000232
12 1 0 -1.994210 1.443117 0.000417
13 1 0 0.000481 2.528089 -0.000391
14 1 0 1.843404 2.425717 -0.000001
------
Total energy=-270.5754534(Hartree/Particle)
Zero-point correction= 0.113536
Sum of electronic and thermal Free Energies= -270.492954
B3LYP/6-31G**
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 0.873873 -1.515048 -0.000244
2 6 0 1.839104 -0.517733 0.000438
3 6 0 0.845673 0.576911 -0.000009
4 6 0 -0.176120 -0.546340 -0.000105
5 6 0 -1.583158 -0.661386 -0.000117
6 6 0 -2.389408 0.433724 0.000244
7 6 0 0.890471 1.906900 -0.000258
8 1 0 0.897478 -2.596321 -0.000512
9 1 0 2.925688 -0.531606 0.000870
10 1 0 -2.010833 -1.660282 -0.000341
11 1 0 -3.470741 0.333038 0.000405
12 1 0 -1.992034 1.442933 0.000559
13 1 0 0.002629 2.527552 -0.000614
14 1 0 1.845199 2.422521 -0.000059
------
Total energy=-270.5864014(Hartree/Particle)
Zero-point correction= 0.113251
Sum of electronic and thermal Free Energies= -270.504226
S33
MP2
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 0.898141 -1.521526 -0.000288
2 6 0 1.852617 -0.494579 0.000468
3 6 0 0.829454 0.584303 -0.000023
4 6 0 -0.172280 -0.560122 -0.000094
5 6 0 -1.582694 -0.691593 -0.000075
6 6 0 -2.379244 0.426058 0.000219
7 6 0 0.852063 1.930476 -0.000270
8 1 0 0.940883 -2.612977 -0.000602
9 1 0 2.950045 -0.489584 0.000921
10 1 0 -2.017070 -1.696311 -0.000241
11 1 0 -3.471143 0.340467 0.000435
12 1 0 -1.947411 1.430880 0.000495
13 1 0 -0.056481 2.535749 -0.000615
14 1 0 1.812831 2.453673 -0.000021
------
MP2=-269.6977958
Zero-point correction= 0.113104
Sum of electronic and thermal Free Energies= -269.614639
1-ethynylcyclopent-3-enyl cation (17):
HF/6-31G*
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -0.377206 -0.000028 -0.000066
2 6 0 0.472673 1.224890 0.000026
3 6 0 1.872043 0.658936 -0.000033
4 6 0 1.872076 -0.658880 0.000057
5 6 0 0.472733 -1.224901 0.000003
6 6 0 -1.754048 -0.000052 -0.000155
7 6 0 -2.952861 0.000024 0.000074
8 1 0 -4.016448 0.000016 0.000245
9 1 0 0.227386 1.834667 0.869993
10 1 0 0.227325 1.835044 -0.869634
11 1 0 2.737159 1.292395 -0.000067
12 1 0 2.737222 -1.292296 0.000117
13 1 0 0.227395 -1.834919 0.869768
14 1 0 0.227496 -1.834841 -0.869858
------
Total energy=-268.7917247(Hartree/Particle)
Zero-point correction= 0.120985
Sum of electronic and thermal Free Energies= -268.700796
S34
B3LYP/6-31G*
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 0.382858 -0.000009 -0.000096
2 6 0 -0.479119 1.210808 0.000031
3 6 0 -1.883956 0.668780 -0.000009
4 6 0 -1.883967 -0.668762 -0.000020
5 6 0 -0.479138 -1.210812 0.000025
6 6 0 1.758296 -0.000018 0.000071
7 6 0 2.978520 0.000010 -0.000023
8 1 0 4.052036 -0.000001 -0.000076
9 1 0 -0.226903 1.849605 -0.867325
10 1 0 -0.226860 1.849618 0.867354
11 1 0 -2.752699 1.315886 0.000007
12 1 0 -2.752720 -1.315854 -0.000022
13 1 0 -0.226906 -1.849704 -0.867248
14 1 0 -0.226915 -1.849535 0.867431
------
Total energy=-270.5686511(Hartree/Particle)
Zero-point correction= 0.111903
Sum of electronic and thermal Free Energies= -270.486928
B3LYP/6-31G**
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -0.382292 -0.000007 -0.000296
2 6 0 0.479192 1.209760 0.000021
3 6 0 1.883752 0.668653 0.000034
4 6 0 1.883760 -0.668639 0.000055
5 6 0 0.479206 -1.209763 0.000020
6 6 0 -1.758018 -0.000014 -0.000179
7 6 0 -2.978234 0.000008 0.000153
8 1 0 -4.051044 -0.000001 0.000412
9 1 0 0.225527 1.847809 0.866441
10 1 0 0.225635 1.848165 -0.866153
11 1 0 2.752229 1.314987 0.000129
12 1 0 2.752245 -1.314963 0.000177
13 1 0 0.225524 -1.847894 0.866367
14 1 0 0.225682 -1.848092 -0.866228
------
Total energy=-270.5799742(Hartree/Particle)
Zero-point correction= 0.111558
Sum of electronic and thermal Free Energies= -270.498609
S35
MP2
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -0.366879 -0.000003 -0.000048
2 6 0 0.481552 1.214230 -0.000006
3 6 0 1.890970 0.676132 0.000017
4 6 0 1.890974 -0.676125 0.000025
5 6 0 0.481559 -1.214231 -0.000006
6 6 0 -1.760876 -0.000007 -0.000086
7 6 0 -2.998911 0.000003 0.000057
8 1 0 -4.082729 0.000003 0.000155
9 1 0 0.206995 1.846103 0.875001
10 1 0 0.207022 1.846194 -0.874951
11 1 0 2.772166 1.320894 0.000039
12 1 0 2.772174 -1.320882 0.000055
13 1 0 0.206996 -1.846144 0.874968
14 1 0 0.207043 -1.846159 -0.874984
------
MP2=-269.6944971
Zero-point correction= 0.111401
Sum of electronic and thermal Free Energies= -269.613686
11(but-1,3-dienyl)cyclopropenyl cation(18):
HF/6-31G*
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 2.361057 0.194453 0.176380
2 6 0 1.944623 -1.064330 0.014187
3 6 0 1.030954 -0.051130 -0.007908
4 6 0 -0.336563 0.391456 -0.137095
5 6 0 -1.379900 -0.650543 -0.304068
6 6 0 -2.542175 -0.628706 0.321004
7 6 0 -0.548535 1.709440 -0.109300
8 1 0 3.162505 0.885107 0.340132
9 1 0 2.170995 -2.108678 -0.047642
10 1 0 -1.146854 -1.454309 -0.982253
11 1 0 -3.277460 -1.391510 0.146160
12 1 0 -2.800811 0.138567 1.029067
13 1 0 0.248670 2.413865 0.042385
14 1 0 -1.533808 2.113120 -0.247050
------
Total energy=-268.8014639(Hartree/Particle)
Zero-point correction= 0.120923
Sum of electronic and thermal Free Energies= -268.711675
S36
B3LYP/6-31G*
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 2.384623 0.234873 0.142574
2 6 0 1.993865 -1.050470 0.009907
3 6 0 1.034442 -0.048056 -0.000798
4 6 0 -0.336540 0.355990 -0.100091
5 6 0 -1.359184 -0.704383 -0.214389
6 6 0 -2.611803 -0.588663 0.237865
7 6 0 -0.567914 1.695212 -0.105951
8 1 0 3.185112 0.952649 0.273942
9 1 0 2.257146 -2.099401 -0.044021
10 1 0 -1.038103 -1.629703 -0.688563
11 1 0 -3.327060 -1.394222 0.108103
12 1 0 -2.966033 0.296186 0.760746
13 1 0 0.233295 2.416955 0.020914
14 1 0 -1.569287 2.090516 -0.245822
------
Total energy=-270.5653038(Hartree/Particle)
Zero-point correction= 0.112644
Sum of electronic and thermal Free Energies= -270.484096
B3LYP/6-31G**
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 2.384518 0.235608 0.142425
2 6 0 1.993975 -1.050139 0.009593
3 6 0 1.034445 -0.047831 -0.000729
4 6 0 -0.336749 0.355894 -0.099687
5 6 0 -1.358794 -0.704829 -0.213566
6 6 0 -2.611094 -0.588567 0.237397
7 6 0 -0.568942 1.694584 -0.105978
8 1 0 3.184559 0.953005 0.273680
9 1 0 2.257576 -2.098368 -0.044543
10 1 0 -1.037863 -1.629965 -0.686842
11 1 0 -3.325875 -1.393552 0.107501
12 1 0 -2.964136 0.296496 0.759133
13 1 0 0.231899 2.415849 0.020209
14 1 0 -1.570307 2.088215 -0.245870
------
Total energy=-270.576602(Hartree/Particle)
Zero-point correction= 0.112389
Sum of electronic and thermal Free Energies= -270.495652
S37
MP2
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 2.391615 0.239982 0.168782
2 6 0 1.996139 -1.065593 0.015708
3 6 0 1.031151 -0.049540 -0.005432
4 6 0 -0.343776 0.358250 -0.129248
5 6 0 -1.373180 -0.696166 -0.273747
6 6 0 -2.592371 -0.601381 0.299743
7 6 0 -0.576345 1.706890 -0.119639
8 1 0 3.197006 0.962344 0.323349
9 1 0 2.262360 -2.123605 -0.041947
10 1 0 -1.105519 -1.578431 -0.867256
11 1 0 -3.338927 -1.387019 0.154933
12 1 0 -2.864476 0.250007 0.933054
13 1 0 0.237150 2.423707 0.034507
14 1 0 -1.586998 2.098349 -0.273637
------
MP2=-269.6920421
Zero-point correction= 0.112392
Sum of electronic and thermal Free Energies= -269.611115
1,2,4,6-heptatetraenyl cation(19):
HF/6-31G*
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -3.392898 -0.646507 -0.000009
2 6 0 -2.439741 0.294505 -0.000004
3 6 0 -1.064684 -0.080876 0.000019
4 6 0 -0.011772 0.816282 0.000019
5 6 0 1.263562 0.349771 0.000036
6 6 0 2.441952 -0.047593 -0.000005
7 6 0 3.685219 -0.470201 -0.000148
8 1 0 -4.435362 -0.387985 -0.000062
9 1 0 -3.156169 -1.695475 -0.000023
10 1 0 -2.691899 1.338949 -0.000024
11 1 0 -0.832522 -1.131926 0.000032
12 1 0 -0.189530 1.876271 -0.000001
13 1 0 3.913161 -1.521269 0.000421
14 1 0 4.502495 0.229145 0.000202
------
Total energy=-268.7903459(Hartree/Particle)
Zero-point correction= 0.120105
Sum of electronic and thermal Free Energies= -268.701723
S38
B3LYP/6-31G*
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -3.447111 -0.620858 -0.000003
2 6 0 -2.447050 0.299776 0.000001
3 6 0 -1.085477 -0.105179 -0.000003
4 6 0 -0.011517 0.786409 0.000004
5 6 0 1.275516 0.336138 0.000009
6 6 0 2.469630 -0.044501 0.000004
7 6 0 3.734295 -0.450765 -0.000034
8 1 0 -4.491838 -0.324287 -0.000004
9 1 0 -3.239356 -1.688317 -0.000009
10 1 0 -2.677058 1.362488 0.000006
11 1 0 -0.867593 -1.172075 -0.000004
12 1 0 -0.197764 1.859597 0.000013
13 1 0 3.989535 -1.509245 0.000131
14 1 0 4.554358 0.265718 0.000001
------
Total energy=-270.5782021(Hartree/Particle)
Zero-point correction= 0.112481
Sum of electronic and thermal Free Energies= -270.497518
B3LYP/6-31G**
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 3.446043 -0.620230 -0.000001
2 6 0 2.446450 0.299704 0.000026
3 6 0 1.085349 -0.105524 -0.000024
4 6 0 0.011855 0.785837 0.000006
5 6 0 -1.274911 0.335277 -0.000019
6 6 0 -2.469289 -0.044664 -0.000032
7 6 0 -3.733594 -0.450032 -0.000018
8 1 0 4.489972 -0.323208 0.000031
9 1 0 3.237502 -1.686905 -0.000057
10 1 0 2.676341 1.361871 0.000083
11 1 0 0.867431 -1.172169 -0.000080
12 1 0 0.197024 1.858653 0.000065
13 1 0 -3.987899 -1.508068 0.000346
14 1 0 -4.551788 0.267617 -0.000012
------
Total energy=-270.5888609(Hartree/Particle)
Zero-point correction= 0.112141
Sum of electronic and thermal Free Energies= -270.508546
S39
MP2
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 3.434089 -0.663574 0.000075
2 6 0 2.458755 0.298769 0.000034
3 6 0 1.084055 -0.084054 -0.000106
4 6 0 0.024365 0.830705 -0.000086
5 6 0 -1.272390 0.369052 -0.000046
6 6 0 -2.469204 -0.044332 -0.000006
7 6 0 -3.742763 -0.483540 0.000062
8 1 0 4.496064 -0.398158 0.000127
9 1 0 3.173016 -1.728423 -0.000010
10 1 0 2.719211 1.362621 0.000098
11 1 0 0.841968 -1.156611 -0.000119
12 1 0 0.211729 1.911372 0.000122
13 1 0 -3.965988 -1.557878 -0.000206
14 1 0 -4.577439 0.228917 0.000424
------
MP2=-269.6868134
Zero-point correction= 0.112250
Sum of electronic and thermal Free Energies= -269.606562
trimethylenylcyclobutyl cation (20):
HF/6-31G*
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 1.031753 -0.334213 0.000038
2 6 0 0.000000 0.758722 -0.000053
3 6 0 -1.031753 -0.334213 0.000041
4 6 0 0.000000 -1.320260 -0.000206
5 6 0 2.364916 -0.479170 0.000107
6 6 0 0.000000 2.071980 -0.000064
7 6 0 -2.364916 -0.479170 0.000114
8 1 0 3.025667 0.368239 0.000183
9 1 0 2.815066 -1.455146 0.000096
10 1 0 0.915751 2.633694 -0.000059
11 1 0 -0.915751 2.633694 -0.000058
12 1 0 0.000001 -2.395628 -0.000260
13 1 0 -3.025667 0.368239 0.000163
14 1 0 -2.815067 -1.455146 0.000075
------
Total energy=-268.783243(Hartree/Particle)
Zero-point correction= 0.121282
Sum of electronic and thermal Free Energies= -268.692008
S40
B3LYP/6-31G*
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 1.033815 -0.343692 0.000013
2 6 0 0.000000 0.749986 -0.000027
3 6 0 -1.033815 -0.343693 0.000013
4 6 0 0.000000 -1.335564 -0.000119
5 6 0 2.388086 -0.468111 0.000075
6 6 0 0.000000 2.079519 -0.000042
7 6 0 -2.388086 -0.468111 0.000074
8 1 0 3.042367 0.399599 0.000122
9 1 0 2.858861 -1.447762 0.000043
10 1 0 0.924885 2.648355 -0.000039
11 1 0 -0.924885 2.648355 -0.000041
12 1 0 0.000000 -2.422382 -0.000168
13 1 0 -3.042367 0.399599 0.000125
14 1 0 -2.858861 -1.447762 0.000046
------
Total energy=-270.5655174(Hartree/Particle)
Zero-point correction= 0.112989
Sum of electronic and thermal Free Energies= -270.482877
B3LYP/6-31G**
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -1.034004 -0.343867 0.000029
2 6 0 0.000000 0.750045 -0.000099
3 6 0 1.034004 -0.343867 0.000030
4 6 0 0.000000 -1.335960 -0.000411
5 6 0 -2.388022 -0.467650 0.000263
6 6 0 0.000000 2.079321 -0.000143
7 6 0 2.388022 -0.467650 0.000263
8 1 0 -3.040287 0.400954 0.000448
9 1 0 -2.857861 -1.447159 0.000179
10 1 0 -0.925115 2.646344 -0.000130
11 1 0 0.925115 2.646344 -0.000138
12 1 0 0.000000 -2.422503 -0.000578
13 1 0 3.040286 0.400954 0.000445
14 1 0 2.857860 -1.447159 0.000181
------
Total energy=-270.5762979(Hartree/Particle)
Zero-point correction= 0.112682
Sum of electronic and thermal Free Energies= -270.493966
S41
MP2
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -1.036356 -0.344950 -0.000001
2 6 0 0.000000 0.751658 -0.000007
3 6 0 1.036356 -0.344950 -0.000001
4 6 0 0.000000 -1.342228 -0.000043
5 6 0 -2.404311 -0.471211 0.000029
6 6 0 0.000000 2.095986 -0.000016
7 6 0 2.404311 -0.471211 0.000029
8 1 0 -3.059528 0.407151 0.000057
9 1 0 -2.866123 -1.465280 0.000021
10 1 0 -0.937878 2.658875 -0.000017
11 1 0 0.937878 2.658875 -0.000017
12 1 0 0.000000 -2.440051 -0.000064
13 1 0 3.059528 0.407151 0.000056
14 1 0 2.866123 -1.465280 0.000020
------
MP2=-269.6845086
Zero-point correction= 0.112721
Sum of electronic and thermal Free Energies= -269.602293
tetracyclo[3.2.0.02,7.04,6]heptyl (21):
HF/6-31G*
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 1.158972 0.634011 -0.000085
2 6 0 0.778059 -0.680710 -0.729637
3 6 0 0.778038 -0.680624 0.729720
4 6 0 -0.777511 -0.681220 0.729656
5 6 0 -0.777485 -0.681342 -0.729592
6 6 0 -1.159455 0.633329 -0.000085
7 6 0 -0.000588 1.455088 -0.000016
8 1 0 1.446615 -1.133088 -1.435711
9 1 0 1.446606 -1.132843 1.435882
10 1 0 -1.445832 -1.133996 -1.435688
11 1 0 -1.445862 -1.133753 1.435825
12 1 0 2.163437 1.006092 -0.000070
13 1 0 -2.164220 1.004591 -0.000125
14 1 0 -0.000932 2.531803 0.000126
------
Total energy= -268.7615007(Hartree/Particle)
Zero-point correction= 0.124073
Sum of electronic and thermal Free Energies= -268.665382
S42
B3LYP/6-31G*
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 1.163189 0.648604 -0.000033
2 6 0 0.786309 -0.690537 -0.734438
3 6 0 0.786296 -0.690516 0.734472
4 6 0 -0.785979 -0.690887 0.734425
5 6 0 -0.785964 -0.690921 -0.734412
6 6 0 -1.163484 0.648211 -0.000030
7 6 0 -0.000345 1.461449 -0.000005
8 1 0 1.467595 -1.139292 -1.449031
9 1 0 1.467580 -1.139212 1.449102
10 1 0 -1.467132 -1.139816 -1.449033
11 1 0 -1.467156 -1.139745 1.449060
12 1 0 2.180448 1.018172 -0.000014
13 1 0 -2.180922 1.017281 -0.000034
14 1 0 -0.000546 2.550191 0.000071
------
Total energy= -270.5400934(Hartree/Particle)
Zero-point correction= 0.115128
Sum of electronic and thermal Free Energies= -270.453170
B3LYP/6-31G**
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 1.163086 0.648457 -0.000028
2 6 0 0.786008 -0.690435 -0.734257
3 6 0 0.785997 -0.690415 0.734285
4 6 0 -0.785707 -0.690753 0.734245
5 6 0 -0.785694 -0.690787 -0.734230
6 6 0 -1.163356 0.648098 -0.000027
7 6 0 -0.000315 1.460846 -0.000004
8 1 0 1.467000 -1.138048 -1.448643
9 1 0 1.466990 -1.137978 1.448702
10 1 0 -1.466580 -1.138534 -1.448637
11 1 0 -1.466600 -1.138463 1.448668
12 1 0 2.179742 1.017220 -0.000012
13 1 0 -2.180174 1.016407 -0.000035
14 1 0 -0.000499 2.549328 0.000056
------
Total energy= -270.5512773(Hartree/Particle)
Zero-point correction= 0.114909
Sum of electronic and thermal Free Energies= -270.464578
S43
MP2
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 1.165970 0.649865 -0.000015
2 6 0 0.786692 -0.691509 -0.740627
3 6 0 0.786686 -0.691499 0.740642
4 6 0 -0.786424 -0.691800 0.740607
5 6 0 -0.786416 -0.691819 -0.740599
6 6 0 -1.166208 0.649545 -0.000015
7 6 0 -0.000280 1.460365 -0.000002
8 1 0 1.479780 -1.136031 -1.460319
9 1 0 1.479772 -1.135994 1.460352
10 1 0 -1.479416 -1.136451 -1.460313
11 1 0 -1.479427 -1.136413 1.460329
12 1 0 2.193583 1.014049 -0.000004
13 1 0 -2.193962 1.013329 -0.000019
14 1 0 -0.000449 2.558630 0.000027
------
MP2=-269.6825074
Zero-point correction= 0.114372
Sum of electronic and thermal Free Energies= -269.596728
spiro[3.3]heptadienyl cation (22):
HF/6-31G*
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 1.180440 -0.185723 -0.900787
2 6 0 2.103922 0.284486 0.000051
3 6 0 1.180380 -0.185720 0.900828
4 6 0 -0.030609 -0.105880 -0.000027
5 6 0 -1.233504 -0.997554 -0.000100
6 6 0 -2.081789 0.021422 0.000151
7 6 0 -1.018833 1.098728 -0.000100
8 1 0 1.334532 -0.757938 -1.800654
9 1 0 3.157479 0.471336 0.000084
10 1 0 1.334408 -0.757930 1.800708
11 1 0 -1.338835 -2.065578 -0.000174
12 1 0 -3.152446 0.088103 0.000290
13 1 0 -0.967668 1.721631 -0.885212
14 1 0 -0.967507 1.721818 0.884866
------
Total energy= -268.7654603(Hartree/Particle)
Zero-point correction= 0.123136
Sum of electronic and thermal Free Energies= -268.671372
S44
B3LYP/6-31G*
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 1.187655 -0.189004 -0.894504
2 6 0 2.125851 0.304645 0.000106
3 6 0 1.187545 -0.189035 0.894578
4 6 0 -0.039392 -0.115687 -0.000048
5 6 0 -1.240616 -1.006286 -0.000218
6 6 0 -2.097794 0.030928 0.000313
7 6 0 -1.028440 1.106970 -0.000194
8 1 0 1.353876 -0.828148 -1.762891
9 1 0 3.187917 0.510063 0.000174
10 1 0 1.353655 -0.828203 1.762968
11 1 0 -1.349922 -2.085278 -0.000378
12 1 0 -3.179814 0.103576 0.000597
13 1 0 -0.967454 1.736217 -0.894788
14 1 0 -0.967117 1.736577 0.894115
------
Total energy= -270.537719(Hartree/Particle)
Zero-point correction= 0.114177
Sum of electronic and thermal Free Energies= -270.452815
B3LYP/6-31G**
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 1.187539 -0.189991 -0.894115
2 6 0 2.125084 0.305281 0.000147
3 6 0 1.187388 -0.190036 0.894219
4 6 0 -0.039613 -0.116199 -0.000064
5 6 0 -1.240968 -1.006081 -0.000307
6 6 0 -2.097296 0.031847 0.000440
7 6 0 -1.027555 1.106880 -0.000271
8 1 0 1.354128 -0.827615 -1.763088
9 1 0 3.186150 0.512558 0.000240
10 1 0 1.353827 -0.827696 1.763194
11 1 0 -1.351457 -2.084014 -0.000531
12 1 0 -3.178513 0.105104 0.000837
13 1 0 -0.966038 1.735472 -0.894419
14 1 0 -0.965572 1.735980 0.893476
------
Total energy= -270.5488359(Hartree/Particle)
Zero-point correction= 0.113930
Sum of electronic and thermal Free Energies= -270.464179
S45
MP2
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 1.185993 -0.211918 -0.887880
2 6 0 2.126656 0.332415 -0.000077
3 6 0 1.186059 -0.211880 0.887823
4 6 0 -0.047215 -0.127453 0.000024
5 6 0 -1.259090 -1.010121 0.000177
6 6 0 -2.104415 0.059596 -0.000251
7 6 0 -1.004758 1.114854 0.000152
8 1 0 1.373682 -0.886146 -1.737072
9 1 0 3.193297 0.564313 -0.000121
10 1 0 1.373808 -0.886073 1.737029
11 1 0 -1.391884 -2.095619 0.000310
12 1 0 -3.194527 0.149350 -0.000473
13 1 0 -0.926747 1.740740 -0.904332
14 1 0 -0.927006 1.740477 0.904851
------
MP2=-269.6747301
Zero-point correction= 0.114002
Sum of electronic and thermal Free Energies= -269.590031
4-propenylidinylcyclobutenyl cation (23):
HF/6-31G*
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -1.818359 -0.920534 0.000154
2 6 0 -2.555291 0.265241 -0.000441
3 6 0 -1.384754 1.003594 0.000227
4 6 0 -0.525014 -0.216002 -0.000042
5 6 0 0.761874 -0.542322 -0.000116
6 6 0 1.870680 0.400013 -0.000077
7 6 0 3.132530 -0.007578 -0.000006
8 1 0 -2.095904 -1.960774 0.001070
9 1 0 -3.597724 0.502658 -0.000495
10 1 0 -1.184257 2.060620 0.001231
11 1 0 1.005475 -1.591174 0.000051
12 1 0 1.641733 1.451266 -0.000107
13 1 0 3.945637 0.693455 0.000025
14 1 0 3.395046 -1.050520 0.000036
------
Total energy=-268.77668(Hartree/Particle)
Zero-point correction= 0.120551
Sum of electronic and thermal Free Energies= -268.686309
S46
B3LYP/6-31G*
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -1.737534 -0.956669 -0.000030
2 6 0 -2.580399 0.239138 0.000015
3 6 0 -1.469010 1.033477 -0.000051
4 6 0 -0.538980 -0.215135 -0.000019
5 6 0 0.785556 -0.536624 -0.000003
6 6 0 1.860390 0.408983 0.000010
7 6 0 3.155775 0.015945 0.000006
8 1 0 -1.952291 -2.024463 0.000197
9 1 0 -3.648645 0.407325 0.000089
10 1 0 -1.307361 2.107570 0.000140
11 1 0 1.035981 -1.596707 -0.000033
12 1 0 1.617602 1.469193 0.000031
13 1 0 3.966456 0.737574 0.000027
14 1 0 3.433463 -1.035176 -0.000013
------
Total energy=-270.5524336(Hartree/Particle)
Zero-point correction= 0.113184
Sum of electronic and thermal Free Energies= -270.470072
B3LYP/6-31G**
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -1.737279 -0.956767 -0.000210
2 6 0 -2.579614 0.239448 0.000298
3 6 0 -1.468094 1.033618 -0.000256
4 6 0 -0.538847 -0.215249 -0.000083
5 6 0 0.785445 -0.536887 0.000014
6 6 0 1.859918 0.408706 0.000018
7 6 0 3.154827 0.016118 0.000076
8 1 0 -1.952067 -2.024203 0.000019
9 1 0 -3.647071 0.408320 0.000763
10 1 0 -1.306815 2.107218 -0.000156
11 1 0 1.034649 -1.596865 0.000028
12 1 0 1.617212 1.468364 -0.000014
13 1 0 3.964491 0.737876 0.000106
14 1 0 3.431473 -1.034622 0.000110
------
Total energy=-270.5635658(Hartree/Particle)
Zero-point correction= 0.112948
Sum of electronic and thermal Free Energies= -270.481443
S47
MP2
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -1.746286 -0.958152 -0.000037
2 6 0 -2.598481 0.235713 0.000042
3 6 0 -1.468881 1.037346 -0.000045
4 6 0 -0.539206 -0.209537 -0.000022
5 6 0 0.791508 -0.541040 0.000004
6 6 0 1.868832 0.415790 0.000003
7 6 0 3.170183 0.011482 0.000013
8 1 0 -1.960581 -2.037023 0.000051
9 1 0 -3.676012 0.408682 0.000145
10 1 0 -1.307871 2.122435 0.000016
11 1 0 1.034661 -1.612436 0.000002
12 1 0 1.625509 1.484521 -0.000002
13 1 0 3.988445 0.737198 0.000021
14 1 0 3.429828 -1.052991 0.000018
------
MP2=-269.670873
Zero-point correction= 0.112047
Sum of electronic and thermal Free Energies= -269.590343
2-methylhex-3,5-diene-2-ynyl cation (24):
HF/6-31G*
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -2.167538 -1.286756 0.008344
2 6 0 -1.418196 -0.000011 -0.000357
3 6 0 -0.056240 -0.000274 -0.003007
4 6 0 1.156639 -0.000053 -0.001415
5 6 0 2.517756 -0.000028 0.000101
6 6 0 3.710357 0.000002 0.001361
7 6 0 -2.167091 1.287013 -0.006557
8 1 0 -1.560553 -2.120019 0.328444
9 1 0 -2.493372 -1.463242 -1.017355
10 1 0 -3.059774 -1.198252 0.616855
11 1 0 -2.492688 1.462019 1.019442
12 1 0 -3.059622 1.199529 -0.614864
13 1 0 -1.560146 2.120583 -0.325868
14 1 0 4.772036 0.000030 0.002522
------
Total energy=-268.7615204(Hartree/Particle)
Zero-point correction= 0.118246
Sum of electronic and thermal Free Energies= -268.675964
S48
B3LYP/6-31G*
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -2.175536 -1.285254 0.009207
2 6 0 -1.426111 0.000016 -0.000127
3 6 0 -0.062365 0.000007 -0.001167
4 6 0 1.175468 -0.000028 -0.000545
5 6 0 2.516961 -0.000002 0.000034
6 6 0 3.736675 0.000021 0.000527
7 6 0 -2.175557 1.285268 -0.008512
8 1 0 -1.563798 -2.137735 0.307570
9 1 0 -2.537307 -1.462450 -1.018463
10 1 0 -3.071823 -1.204356 0.635404
11 1 0 -2.537697 1.461567 1.019169
12 1 0 -3.071739 1.204731 -0.634959
13 1 0 -1.563897 2.138020 -0.306210
14 1 0 4.809059 0.000056 0.000989
------
Total energy=-270.5502249 (Hartree/Particle)
Zero-point correction= 0.110703
Sum of electronic and thermal Free Energies= -270.472599
B3LYP/6-31G**
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -2.175127 -1.284456 0.009330
2 6 0 -1.426544 0.000015 -0.000122
3 6 0 -0.062646 0.000002 -0.001105
4 6 0 1.175131 -0.000027 -0.000516
5 6 0 2.516677 -0.000002 0.000032
6 6 0 3.736568 0.000020 0.000499
7 6 0 -2.175138 1.284474 -0.008670
8 1 0 -1.563590 -2.136139 0.306506
9 1 0 -2.536031 -1.459468 -1.017889
10 1 0 -3.071038 -1.203120 0.634196
11 1 0 -2.536417 1.458627 1.018550
12 1 0 -3.070936 1.203481 -0.633793
13 1 0 -1.563669 2.136415 -0.305200
14 1 0 4.808150 0.000051 0.000935
------
Total energy=-270.5608938(Hartree/Particle)
Zero-point correction= 0.110445
Sum of electronic and thermal Free Energies= -270.483530
S49
MP2
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -2.197622 -1.283339 0.012279
2 6 0 -1.454263 0.000010 -0.000058
3 6 0 -0.066472 -0.000020 -0.000512
4 6 0 1.180238 -0.000010 -0.000208
5 6 0 2.544626 0.000000 -0.000004
6 6 0 3.782960 0.000011 0.000232
7 6 0 -2.197606 1.283366 -0.011977
8 1 0 -1.597232 -2.125584 0.381033
9 1 0 -2.458909 -1.480863 -1.051150
10 1 0 -3.151991 -1.180762 0.553875
11 1 0 -2.459331 1.480339 1.051441
12 1 0 -3.151826 1.180930 -0.553894
13 1 0 -1.597200 2.125806 -0.380232
14 1 0 4.865322 0.000020 0.000413
------
MP2=-269.6684263
Zero-point correction= 0.110038
Sum of electronic and thermal Free Energies= -269.591587
cycloprop-1'-enyl-2-methylcyclopropenyl cation(25)
HF/6-31G*
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 1.520048 0.098037 0.000059
2 6 0 1.158234 1.394159 0.000262
3 6 0 0.193503 0.440033 -0.000271
4 1 0 1.428459 2.430192 0.000645
5 6 0 -1.167519 0.068369 -0.000612
6 6 0 -2.200078 -1.009525 0.000315
7 6 0 -2.393085 0.473047 -0.000005
8 1 0 -3.103504 1.272891 0.000044
9 1 0 -2.405239 -1.555844 0.907711
10 1 0 -2.406284 -1.556448 -0.906471
11 6 0 2.565248 -0.951306 -0.000041
12 1 0 3.552655 -0.514542 0.000964
13 1 0 2.437328 -1.577202 0.875761
14 1 0 2.438476 -1.575927 -0.876902
------
Total energy = -268.7629148(Hartree/Particle)
Zero-point correction = 0.120430
Sum of electronic and thermal Free Energies = -268.675193
S50
B3LYP/6-31G*
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -1.539854 0.089465 -0.000006
2 6 0 -1.173873 1.400085 -0.000078
3 6 0 -0.185962 0.435033 0.000132
4 1 0 -1.450862 2.447289 -0.000202
5 6 0 1.164214 0.069753 0.000259
6 6 0 2.225406 -1.008740 -0.000149
7 6 0 2.415379 0.477234 -0.000090
8 1 0 3.128093 1.292144 -0.000143
9 1 0 2.432557 -1.562245 -0.917414
10 1 0 2.433085 -1.562399 0.916903
11 6 0 -2.581085 -0.948847 0.000029
12 1 0 -3.582770 -0.515933 -0.000642
13 1 0 -2.452318 -1.591878 -0.879597
14 1 0 -2.453134 -1.590875 0.880519
------
Total energy = -270.5358749(Hartree/Particle)
Zero-point correction = 0.112016
Sum of electronic and thermal Free Energies = -270.457118
B3LYP/6-31G**
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -1.539968 0.088737 0.000000
2 6 0 -1.174378 1.399633 -0.000059
3 6 0 -0.186324 0.434474 0.000113
4 1 0 -1.451372 2.446135 -0.000159
5 6 0 1.163935 0.069652 0.000215
6 6 0 2.225374 -1.008273 -0.000130
7 6 0 2.414841 0.477725 -0.000093
8 1 0 3.126477 1.292582 -0.000160
9 1 0 2.432968 -1.560833 -0.916977
10 1 0 2.433434 -1.560948 0.916540
11 6 0 -2.580217 -0.948730 0.000032
12 1 0 -3.580953 -0.516123 -0.000609
13 1 0 -2.449672 -1.590539 -0.878914
14 1 0 -2.450455 -1.589577 0.879808
------
Total energy = -270.5466677(Hartree/Particle)
Zero-point correction = 0.111672
Sum of electronic and thermal Free Energies = -270.468321
S51
MP2
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -1.554481 0.085103 0.000017
2 6 0 -1.182504 1.417333 0.000001
3 6 0 -0.190197 0.434350 0.000061
4 1 0 -1.458689 2.475017 -0.000033
5 6 0 1.172539 0.066633 0.000087
6 6 0 2.241924 -1.018373 -0.000075
7 6 0 2.437089 0.483160 -0.000112
8 1 0 3.153449 1.306825 -0.000206
9 1 0 2.436991 -1.568292 -0.929519
10 1 0 2.437252 -1.568287 0.929316
11 6 0 -2.598943 -0.957637 0.000045
12 1 0 -3.604297 -0.517161 -0.000506
13 1 0 -2.458296 -1.596176 -0.888102
14 1 0 -2.458968 -1.595332 0.888914
------
MP2=-269.6597033
Zero-point correction= 0.112145
Sum of electronic and thermal Free Energies= -269.581086
4-cyclopropylidinylbuta-1-ynyl cation (26):
HF/6-31G*
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 2.660942 -0.578349 0.000135
2 6 0 1.262118 -0.201345 -0.000211
3 6 0 -0.044837 -0.598440 -0.000107
4 6 0 -1.018964 0.379699 -0.000265
5 6 0 -2.392390 0.122038 0.000512
6 6 0 -3.569967 -0.071933 -0.000120
7 6 0 2.240516 0.879135 0.000023
8 1 0 3.057040 -1.003111 -0.907987
9 1 0 3.056490 -1.003364 0.908376
10 1 0 2.352745 1.447985 -0.908411
11 1 0 2.352114 1.448140 0.908436
12 1 0 -0.305441 -1.639700 0.000057
13 1 0 -0.720714 1.414414 0.000212
14 1 0 -4.616737 -0.249200 -0.000491
------
Total energy= -268.7578945(Hartree/Particle)
Zero-point correction= 0.119948
Sum of electronic and thermal Free Energies= -268.668937
S52
B3LYP/6-31G*
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -2.671494 -0.594006 0.000064
2 6 0 -1.276765 -0.198912 0.000108
3 6 0 0.041907 -0.587675 -0.000158
4 6 0 1.036851 0.390827 -0.000200
5 6 0 2.397186 0.122505 -0.000418
6 6 0 3.597556 -0.083160 0.000368
7 6 0 -2.254166 0.883977 0.000095
8 1 0 -3.080071 -1.028259 0.913645
9 1 0 -3.079941 -1.028429 -0.913494
10 1 0 -2.379805 1.464325 0.914526
11 1 0 -2.379595 1.464467 -0.914275
12 1 0 0.305612 -1.641764 -0.000283
13 1 0 0.734000 1.438945 -0.000144
14 1 0 4.653355 -0.270620 0.000873
------
Total energy= -270.5387694(Hartree/Particle)
Zero-point correction= 0.111515
Sum of electronic and thermal Free Energies= -270.458710
B3LYP/6-31G**
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -2.670628 -0.593760 0.000108
2 6 0 -1.276952 -0.198780 0.000090
3 6 0 0.041471 -0.587985 -0.000219
4 6 0 1.035883 0.390342 -0.000319
5 6 0 2.395978 0.122117 -0.000409
6 6 0 3.596702 -0.082899 0.000433
7 6 0 -2.252674 0.884422 0.000126
8 1 0 -3.077846 -1.028212 0.913279
9 1 0 -3.077817 -1.028353 -0.913008
10 1 0 -2.376637 1.464279 0.914173
11 1 0 -2.376522 1.464420 -0.913847
12 1 0 0.304623 -1.641660 -0.000335
13 1 0 0.733597 1.438422 -0.000117
14 1 0 4.651929 -0.269638 0.000997
------
Total energy= -270.549779(Hartree/Particle)
Zero-point correction= 0.111184
Sum of electronic and thermal Free Energies= -270.470052
S53
MP2
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 2.690868 -0.586105 0.000109
2 6 0 1.281452 -0.210191 -0.000101
3 6 0 -0.042819 -0.609651 -0.000118