|
|
|
|
|
|
|
|
|
N-Formylpyrrolidine B3P86/6-31G(3d,3p) opt structure
C
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
N,4,B4,3,A3,2,D2,0
H,1,B5,5,A4,4,D3,0
H,1,B6,5,A5,4,D4,0
H,2,B7,1,A6,5,D5,0
H,2,B8,1,A7,5,D6,0
H,3,B9,2,A8,1,D7,0
H,3,B10,2,A9,1,D8,0
H,4,B11,3,A10,2,D9,0
H,4,B12,3,A11,2,D10,0
C,5,B13,4,A12,3,D11,0
O,14,B14,5,A13,4,D12,0
H,14,B15,5,A14,4,D13,0
Variables:
B1=1.52722254
B2=1.53148986
B3=1.53023938
B4=1.46059607
B5=1.09268454
B6=1.09779221
B7=1.09420455
B8=1.09139534
B9=1.09104102
B10=1.09416523
B11=1.09535064
B12=1.09242497
B13=1.3470912
B14=1.21703565
B15=1.10752311
A1=102.87369941
A2=103.73572056
A3=103.42994628
A4=110.92310032
A5=111.06466312
A6=109.82209599
A7=112.52413681
A8=113.12204423
A9=109.94507852
A10=112.4005813
A11=113.62299
A12=121.64265561
A13=124.53800735
A14=112.64402123
D1=37.65618389
D2=-26.6826989
D3=139.3835616
D4=-100.49541761
D5=83.68842942
D6=-155.99652978
D7=159.63215316
D8=-80.06700603
D9=91.55321225
D10=-146.58415905
D11=-178.02675213
D12=2.23985035
D13=-177.65983687
|
|
|
|
|
|
|
|
---------------------------------------------------------------------- |
|
|
|
|
|
|
|
N-Formylpyrrolidine B3LYP/cc-pVTZ opt structure
C
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
N,4,B4,3,A3,2,D2,0
H,1,B5,5,A4,4,D3,0
H,1,B6,5,A5,4,D4,0
H,2,B7,1,A6,5,D5,0
H,2,B8,1,A7,5,D6,0
H,3,B9,2,A8,1,D7,0
H,3,B10,2,A9,1,D8,0
H,4,B11,3,A10,2,D9,0
H,4,B12,3,A11,2,D10,0
C,5,B13,4,A12,3,D11,0
O,14,B14,5,A13,4,D12,0
H,14,B15,5,A14,4,D13,0
Variables:
B1=1.53094535
B2=1.53588403
B3=1.53412746
B4=1.467294
B5=1.0897172
B6=1.09508704
B7=1.09155008
B8=1.08873517
B9=1.08845464
B10=1.09158683
B11=1.09246371
B12=1.08945212
B13=1.34970448
B14=1.21700716
B15=1.10490947
A1=102.93867963
A2=103.77415405
A3=103.54676078
A4=111.03004012
A5=111.05777243
A6=109.81694006
A7=112.51803622
A8=113.09751227
A9=109.90431649
A10=112.24144447
A11=113.41871796
A12=122.02613439
A13=124.7847236
A14=112.67504333
D1=37.49323686
D2=-26.65925027
D3=139.08365479
D4=-100.73509218
D5=83.8713787
D6=-155.79138985
D7=159.4531177
D8=-80.23649835
D9=91.63695102
D10=-146.63381196
D11=-177.87167775
D12=2.21969213
D13=-177.67210809
|
|
|
|
|
|
|
|
|
NCHOPRL_zm.html |
|
|
|
Last modified: 20 June 2014 |
|
|
|
|
|