Dft Normal Modes for Ethyl-Transfer Transition

DFT NORMAL MODES FOR ETHYL-TRANSFER TRANSITION

STATE IN THE TMS+ ADDUCT OF Et2CMeCH=O

Copyright 2001 T.H. Morton, University of California

Riverside

Entering Link 1 = c:\G98W\l1.exe PID= 3201.

Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc.

All Rights Reserved.

This is part of the Gaussian(R) 98 program. It is based on

the Gaussian 94(TM) system (copyright 1995 Gaussian, Inc.),

the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.),

the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.),

the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.),

the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon

University), and the Gaussian 82(TM) system (copyright 1983

Carnegie Mellon University). Gaussian is a federally registered

trademark of Gaussian, Inc.

This software contains proprietary and confidential information,

including trade secrets, belonging to Gaussian, Inc.

This software is provided under written license and may be

used, copied, transmitted, or stored only in accord with that

written license.

The following legend is applicable only to US Government

contracts under DFARS:

RESTRICTED RIGHTS LEGEND

Use, duplication or disclosure by the US Government is subject

to restrictions as set forth in subparagraph (c)(1)(ii) of the

Rights in Technical Data and Computer Software clause at DFARS

252.227-7013.

Gaussian, Inc.

Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA

The following legend is applicable only to US Government

contracts under FAR:

RESTRICTED RIGHTS LEGEND

Use, reproduction and disclosure by the US Government is subject

to restrictions as set forth in subparagraph (c) of the

Commercial Computer Software - Restricted Rights clause at FAR

52.227-19.

Gaussian, Inc.

Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA

------

Warning -- This program may not be used in any manner that

competes with the business of Gaussian, Inc. or will provide

assistance to any competitor of Gaussian, Inc. The licensee

of this program is prohibited from giving any competitor of

Gaussian, Inc. access to this program. By using this program,

the user acknowledges that Gaussian, Inc. is engaged in the

business of creating and licensing software in the field of

computational chemistry and represents and warrants to the

licensee that it is not a competitor of Gaussian, Inc. and that

it will not use this program in any manner prohibited above.

------

Cite this work as:

Gaussian 98, Revision A.7,

M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,

M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr.,

R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam,

A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi,

V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo,

S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui,

K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari,

J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul,

B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi,

R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,

C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe,

P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres,

C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople,

Gaussian, Inc., Pittsburgh PA, 1998.

*********************************************

Gaussian 98: x86-Win32-G98RevA.7 11-Apr-1999

13-Sep-2001

*********************************************

Default route: MaxDisk=4500MB

------

# B3LYP/6-31G** FREQ=NORAMAN

------

1/10=4,30=1,38=1/1,3;

2/17=6,18=5/2;

3/5=1,6=6,7=101,11=2,25=1,30=1/1,2,3;

4//1;

5/5=2,38=4,42=-5/2;

8/6=4,11=11,23=2,27=589824000/1;

11/6=1,8=1,9=11,15=111,16=11/1,2,10;

10/6=1/2;

6/7=2,8=2,9=2,10=2,18=1,28=1/1;

7/8=1,10=1,25=1/1,2,3,16;

1/10=4,30=1/3;

99//99;

------

TS for Et transfer in TMS+ adduct of Et2CMeCH=O

------

Symbolic Z-matrix:

Charge = 1 Multiplicity = 1

1 -4.18725 -1.57558 -1.72565

6 -3.33618 -1.65114 -1.04538

1 -3.60439 -2.3455 -0.24609

6 -3.01657 -0.23718 -0.49627

1 -2.49239 -2.06623 -1.60313

1 -3.87959 0.13145 0.06869

1 -2.84327 0.44004 -1.33717

6 -1.89476 -0.98832 1.70891

1 -1.09864 -0.68116 2.38792

1 -1.73609 -2.05828 1.51206

8 0.57001 -0.21691 0.54672

14 2.18783 -0.25601 -0.11515

6 3.2327 -0.64944 1.37904

6 2.21337 -1.60267 -1.41877

6 2.5501 1.43602 -0.84584

1 4.28702 -0.7363 1.09507

1 2.93515 -1.59808 1.83639

1 3.15925 0.13293 2.14079

1 1.54211 -1.39148 -2.25841

1 1.93711 -2.57453 -0.99763

1 3.22225 -1.70152 -1.83493

1 3.58258 1.46226 -1.21245

1 2.45298 2.23328 -0.10161

1 1.90956 1.67934 -1.70091

6 -0.55701 0.17383 -0.06859

6 -1.81102 -0.29635 0.39166

6 -1.19915 1.67823 0.67432

1 -2.12843 1.62269 1.2489

6 -1.27853 2.77128 -0.37731

1 -0.48584 0.43982 -1.12543

1 -2.87594 -0.87708 2.17534

1 -0.38548 1.77282 1.39334

1 -1.50046 3.71686 0.12903

1 -2.08121 2.60028 -1.09952

1 -0.33644 2.88775 -0.91695

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Berny optimization.

Initialization pass.

Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07

Number of steps in this run= 115 maximum allowed number of steps= 210.

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

------

Z-MATRIX (ANGSTROMS AND DEGREES)

CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J

------

1 1 H 0 -4.187250 -1.575579 -1.725648

2 2 C 0 -3.336178 -1.651139 -1.045382

3 3 H 0 -3.604392 -2.345498 -0.246090

4 4 C 0 -3.016574 -0.237176 -0.496272

5 5 H 0 -2.492387 -2.066234 -1.603134

6 6 H 0 -3.879594 0.131454 0.068688

7 7 H 0 -2.843271 0.440035 -1.337169

8 8 C 0 -1.894756 -0.988320 1.708907

9 9 H 0 -1.098642 -0.681158 2.387920

10 10 H 0 -1.736086 -2.058284 1.512061

11 11 O 0 0.570013 -0.216908 0.546716

12 12 Si 0 2.187830 -0.256008 -0.115146

13 13 C 0 3.232699 -0.649435 1.379042

14 14 C 0 2.213367 -1.602667 -1.418770

15 15 C 0 2.550102 1.436017 -0.845836

16 16 H 0 4.287019 -0.736304 1.095066

17 17 H 0 2.935149 -1.598076 1.836387

18 18 H 0 3.159247 0.132929 2.140788

19 19 H 0 1.542112 -1.391476 -2.258413

20 20 H 0 1.937110 -2.574533 -0.997628

21 21 H 0 3.222245 -1.701516 -1.834933

22 22 H 0 3.582585 1.462262 -1.212446

23 23 H 0 2.452982 2.233276 -0.101608

24 24 H 0 1.909555 1.679335 -1.700913

25 25 C 0 -0.557007 0.173828 -0.068586

26 26 C 0 -1.811022 -0.296348 0.391663

27 27 C 0 -1.199154 1.678226 0.674322

28 28 H 0 -2.128425 1.622692 1.248902

29 29 C 0 -1.278530 2.771281 -0.377309

30 30 H 0 -0.485835 0.439816 -1.125428

31 31 H 0 -2.875944 -0.877076 2.175342

32 32 H 0 -0.385476 1.772823 1.393340

33 33 H 0 -1.500459 3.716855 0.129031

34 34 H 0 -2.081211 2.600276 -1.099524

35 35 H 0 -0.336444 2.887749 -0.916948

------

Z-Matrix orientation:

------

Center Atomic Atomic Coordinates (Angstroms)

Number Number Type X Y Z

------

1 1 0 -4.187250 -1.575579 -1.725648

2 6 0 -3.336178 -1.651139 -1.045382

3 1 0 -3.604392 -2.345498 -0.246090

4 6 0 -3.016574 -0.237176 -0.496272

5 1 0 -2.492387 -2.066234 -1.603134

6 1 0 -3.879594 0.131454 0.068688

7 1 0 -2.843271 0.440035 -1.337169

8 6 0 -1.894756 -0.988320 1.708907

9 1 0 -1.098642 -0.681158 2.387920

10 1 0 -1.736086 -2.058284 1.512061

11 8 0 0.570013 -0.216908 0.546716

12 14 0 2.187830 -0.256008 -0.115146

13 6 0 3.232699 -0.649435 1.379042

14 6 0 2.213367 -1.602667 -1.418770

15 6 0 2.550102 1.436017 -0.845836

16 1 0 4.287019 -0.736304 1.095066

17 1 0 2.935149 -1.598076 1.836387

18 1 0 3.159247 0.132929 2.140788

19 1 0 1.542112 -1.391476 -2.258413

20 1 0 1.937110 -2.574533 -0.997628

21 1 0 3.222245 -1.701516 -1.834933

22 1 0 3.582585 1.462262 -1.212446

23 1 0 2.452982 2.233276 -0.101608

24 1 0 1.909555 1.679335 -1.700913

25 6 0 -0.557007 0.173828 -0.068586

26 6 0 -1.811022 -0.296348 0.391663

27 6 0 -1.199154 1.678226 0.674322

28 1 0 -2.128425 1.622692 1.248902

29 6 0 -1.278530 2.771281 -0.377309

30 1 0 -0.485835 0.439816 -1.125428

31 1 0 -2.875944 -0.877076 2.175342

32 1 0 -0.385476 1.772823 1.393340

33 1 0 -1.500459 3.716855 0.129031

34 1 0 -2.081211 2.600276 -1.099524

35 1 0 -0.336444 2.887749 -0.916948

------

Distance matrix (angstroms):

1 2 3 4 5

1 H 0.000000

2 C 1.092151 0.000000

3 H 1.766802 1.092218 0.000000

4 C 2.161752 1.550148 2.202985 0.000000

5 H 1.768704 1.093332 1.776545 2.201220 0.000000

6 H 2.495647 2.171196 2.511994 1.095386 3.090172

7 H 2.453547 2.168203 3.086900 1.093506 2.544650

8 C 4.170920 3.178543 2.930324 2.585635 3.533932

9 H 5.221200 4.211294 3.998352 3.492012 4.448536

10 H 4.089495 3.044105 2.581502 2.998247 3.205697

11 O 5.444371 4.455348 4.752378 3.735216 4.173746

12 Si 6.706462 5.772902 6.158973 5.218375 5.234067

13 C 8.096449 7.073287 7.229350 6.537597 6.608881

14 C 6.408027 5.562303 5.981078 5.483416 4.732125

15 C 7.432072 6.649710 7.248265 5.823199 6.185948

16 H 8.970733 7.970670 8.164715 7.491592 7.416828

17 H 7.963490 6.901953 6.903691 6.535775 6.442641

18 H 8.475809 7.451518 7.588583 6.725461 7.127008

19 H 5.757024 5.033546 5.607683 5.021869 4.142689

20 H 6.247856 5.353737 5.596920 5.500326 4.499494

21 H 7.411371 6.605970 7.038615 6.546691 5.730948

22 H 8.358360 7.588838 8.190575 6.851999 7.036207

23 H 7.825443 7.035180 7.594592 6.014560 6.722874

24 H 6.911303 6.248159 6.979929 5.421339 5.780652

25 C 4.357172 3.465318 3.957912 2.530081 3.334428

26 C 3.430145 2.495327 2.796770 1.498428 2.752448

27 C 5.027506 4.313806 4.777309 2.888264 4.569490

28 H 4.828628 4.176168 4.489990 2.700657 4.677045

29 C 5.401283 4.923214 5.622124 3.476458 5.135917

30 H 4.257059 3.535952 4.272775 2.694215 3.245727

31 H 4.174345 3.344257 2.924078 2.750776 3.979710

32 H 5.949233 5.135905 5.478113 3.812270 5.306250

33 H 6.218403 5.793485 6.428015 4.280651 6.117878

34 H 4.718601 4.433103 5.244913 3.047942 4.711582

35 H 5.950126 5.442096 6.206159 4.138263 5.446181

6 7 8 9 10

6 H 0.000000

7 H 1.773590 0.000000

8 C 2.807809 3.495491 0.000000

9 H 3.711182 4.263460 1.090507 0.000000

10 H 3.387168 3.947856 1.099431 1.752124 0.000000

11 O 4.488749 3.953619 2.832111 2.527839 3.104939

12 Si 6.082562 5.223963 4.531110 4.152950 4.614447

13 C 7.274031 6.744046 5.149218 4.447399 5.166370

14 C 6.507218 5.454253 5.199660 5.129276 4.939184

15 C 6.624140 5.506529 5.671057 5.315350 6.011757

16 H 8.276474 7.624997 6.217287 5.538940 6.180559

17 H 7.249604 6.900398 4.869911 4.173296 4.705041

18 H 7.337498 6.944114 5.194869 4.342054 5.400092

19 H 6.093407 4.840941 5.264430 5.391340 5.040604

20 H 6.503341 5.661709 4.952232 4.925707 4.478551

21 H 7.577577 6.451705 6.265074 6.127290 5.992887

22 H 7.687423 6.507851 6.673898 6.282577 6.935809

23 H 6.674442 5.726484 5.706091 5.225486 6.210451

24 H 6.248333 4.925193 5.763336 5.598190 6.130554

25 C 3.325692 2.628150 2.509909 2.656839 2.978422

26 C 2.136894 2.143982 1.490291 2.154207 2.089336

27 C 3.153420 2.877904 2.943586 2.917741 3.866731

28 H 2.585206 2.932140 2.661501 2.768671 3.711168

29 C 3.732711 2.967230 4.343574 4.426984 5.206129

30 H 3.610900 2.366926 3.472475 3.738413 3.841872

31 H 2.542132 3.751477 1.092093 1.800660 1.770444

32 H 4.081379 3.908038 3.162502 2.742229 4.063942

33 H 4.303374 3.832810 4.978971 4.960499 5.943107

34 H 3.270166 2.303009 4.560710 4.888304 5.351791

35 H 4.595928 3.528749 4.934305 4.923433 5.685273

11 12 13 14 15

11 O 0.000000

12 Si 1.748406 0.000000

13 C 2.823073 1.865244 0.000000

14 C 2.912744 1.874454 3.126570 0.000000

15 C 2.931231 1.878323 3.124921 3.110505 0.000000

16 H 3.792966 2.470201 1.095344 3.371941 3.391601

17 H 3.027333 2.483569 1.094358 3.334222 4.067960

18 H 3.060651 2.486797 1.094416 4.071540 3.314969

19 H 3.192700 2.509947 4.079190 1.095530 3.317549

20 H 3.132467 2.493430 3.321613 1.094624 4.059964

21 H 3.861431 2.473292 3.381807 1.095809 3.357708

22 H 3.871673 2.470194 3.361175 3.363200 1.095953

23 H 3.157419 2.503402 3.333213 4.062855 1.094956

24 H 3.231400 2.517468 4.081667 3.308088 1.095747

25 C 1.342179 2.778679 4.139476 3.557233 3.442581

26 C 2.387400 4.031042 5.151573 4.602156 4.853029

27 C 2.595721 3.979470 5.055290 5.175963 4.052958

28 H 3.340473 4.901040 5.824186 6.030802 5.129463

29 C 3.633209 4.609649 5.927669 5.692926 4.081773

30 H 2.083787 2.941653 4.613711 3.397569 3.207414

31 H 3.868186 5.592304 6.164530 6.272576 6.627208

32 H 2.364056 3.607435 4.354162 5.104496 3.707420

33 H 4.464953 5.426485 6.559710 6.669746 4.749698

34 H 4.204238 5.229921 6.703846 6.017479 4.782146

35 H 3.550052 4.110724 5.524674 5.188179 3.231831

16 17 18 19 20

16 H 0.000000

17 H 1.766284 0.000000

18 H 1.766627 1.771795 0.000000

19 H 4.382874 4.330199 4.928682 0.000000

20 H 3.644246 3.159302 4.321299 1.773479 0.000000

21 H 3.263475 3.683981 4.378986 1.760201 1.764883

22 H 3.264128 4.368092 3.631875 3.660792 4.364567

23 H 3.689732 4.320598 3.152556 4.315127 4.917723

24 H 4.393762 4.930087 4.325710 3.142563 4.311701

25 C 5.064288 4.354735 4.323604 3.413476 3.825863

26 C 6.154221 5.129119 5.286520 4.411997 4.600951

27 C 6.008750 5.401575 4.851198 5.053567 5.542340

28 H 6.837138 6.029782 5.565459 5.904177 6.260365

29 C 6.741393 6.461178 5.744178 5.368717 6.269200

30 H 5.393884 4.962709 4.903975 2.958015 3.869534

31 H 7.245333 5.865453 6.119218 6.280287 6.009541

32 H 5.311958 4.752452 3.976555 5.202277 5.478197

33 H 7.366054 7.130089 6.213256 6.407197 7.257259

34 H 7.516871 7.170049 6.637004 5.514125 6.552552

35 H 6.209539 6.197322 5.399874 4.862126 5.917101

21 22 23 24 25

21 H 0.000000

22 H 3.244507 0.000000

23 H 4.367925 1.761938 0.000000

24 H 3.629224 1.756346 1.777622 0.000000

25 C 4.573800 4.483826 3.647252 3.318881 0.000000

26 C 5.680317 5.895496 4.982373 4.703710 1.416138

27 C 6.104735 5.145052 3.774685 3.912265 1.796518

28 H 7.013563 6.220901 4.815182 5.000990 2.510844

29 C 6.510573 5.103080 3.780164 3.620519 2.713424

30 H 4.340341 4.195832 3.591845 2.757804 1.092122

31 H 7.345061 7.659126 6.576948 6.667953 3.393682

32 H 5.958895 4.757318 3.240946 3.853610 2.173347

33 H 7.451163 5.720147 4.228936 4.373600 3.671811

34 H 6.868252 5.778098 4.657191 4.139567 3.045272

35 H 5.879483 4.180684 2.978928 2.668216 2.851970

26 27 28 29 30

26 C 0.000000

27 C 2.086437 0.000000

28 H 2.125634 1.093970 0.000000

29 C 3.207057 1.518880 2.164750 0.000000

30 H 2.144673 2.298170 3.120055 2.573670 0.000000

31 H 2.157038 3.405034 2.768739 4.730567 4.282745

32 H 2.704997 1.089958 1.755355 2.220284 2.851521

33 H 4.033760 2.131698 2.456414 1.095328 3.652686

34 H 3.269109 2.185116 2.544210 1.093222 2.685793

35 H 3.745039 2.177006 3.082608 1.091925 2.461332

31 32 33 34 35

31 H 0.000000

32 H 3.719667 0.000000

33 H 5.213785 2.573116 0.000000

34 H 4.842347 3.126430 1.758798 0.000000

35 H 5.494108 2.565715 1.770994 1.777691 0.000000

Interatomic angles:

H1-C2-H3=107.9652 H1-C2-C4=108.554 H3-H1-C4= 67.3507

H3-C2-C4=111.7948 H1-C2-H5=108.0545 H3-H1-H5= 60.3293

H3-C2-H5=108.7525 C4-H1-H5= 67.2586 C4-C2-H5=111.5858

H3-H5-C4= 66.2628 H1-C2-H6= 93.8855 H3-H1-H6= 69.8369

H3-C2-H6= 94.8753 H1-C4-H6= 94.3015 C2-C4-H6=109.1004

H3-C4-H6= 93.0536 H5-H1-H6= 91.2501 H5-C2-H6=140.052