2,2-Dimethylhiirane ro Hartwig & Dreizler 1993
CH given by MP2/6-31G(d,p) popt
0 1
S
C,1,B1
C,2,B2,1,A1
C,2,B3,1,A2,3,D1,0
C,2,B4,1,A3,3,D2,0
H,3,B5,2,A4,1,D3,0
H,3,B6,2,A5,1,D4,0
H,4,B7,2,A6,1,D5,0
H,4,B8,2,A7,1,D6,0
H,4,B9,2,A8,1,D7,0
H,5,B10,2,A9,1,D8,0
H,5,B11,2,A10,1,D9,0
H,5,B12,2,A11,1,D10,0
Variables:
B5=1.08245422
B6=1.08245422
B7=1.08960802
B8=1.08750818
B9=1.09195598
B10=1.09195598
B11=1.08960802
B12=1.08750818
A4=117.64182345
A5=117.64182345
A6=110.8617455
A7=110.77879912
A8=109.77809409
A9=109.77809409
A10=110.8617455
A11=110.77879912
D3=107.43793367
D4=-107.43793367
D5=81.66545488
D6=-38.62744167
D7=-158.88763621
D8=158.88763621
D9=-81.66545488
D10=38.62744167
B1=1.838
B2=1.513
B3=1.509
B4=1.509
A1=64.99023455
A2=116.
A3=116.
D1=109.02713323
D2=-109.02713323
2,2-Dimethylhiirane ro Hartwig & Dreizler 1993
CH given by MP2/6-311+G(d,p) popt
0 1
S
C,1,B1
C,2,B2,1,A1
C,2,B3,1,A2,3,D1,0
C,2,B4,1,A3,3,D2,0
H,3,B5,2,A4,1,D3,0
H,3,B6,2,A5,1,D4,0
H,4,B7,2,A6,1,D5,0
H,4,B8,2,A7,1,D6,0
H,4,B9,2,A8,1,D7,0
H,5,B10,2,A9,1,D8,0
H,5,B11,2,A10,1,D9,0
H,5,B12,2,A11,1,D10,0
Variables:
B5=1.08623707
B6=1.08623707
B7=1.09483655
B8=1.092686
B9=1.09715444
B10=1.09715444
B11=1.09483655
B12=1.092686
A4=117.50040635
A5=117.50040635
A6=110.83805878
A7=110.80277254
A8=109.73272286
A9=109.73272286
A10=110.83805878
A11=110.80277254
D3=107.10265711
D4=-107.10265711
D5=81.92952671
D6=-38.41684504
D7=-158.55115913
D8=158.55115912
D9=-81.92952671
D10=38.41684503
B1=1.838
B2=1.513
B3=1.509
B4=1.509
A1=64.99023455
A2=116.
A3=116.
D1=109.02713323
D2=-109.02713323
2,2-Dimethylhiirane rs Hartwig & Dreizler 1993
CH given by MP2/6-31G(d,p) popt
0 1
S
C,1,B1
C,2,B2,1,A1
C,2,B3,1,A2,3,D1,0
C,2,B4,1,A3,3,D2,0
H,3,B5,2,A4,1,D3,0
H,3,B6,2,A5,1,D4,0
H,4,B7,2,A6,1,D5,0
H,4,B8,2,A7,1,D6,0
H,4,B9,2,A8,1,D7,0
H,5,B10,2,A9,1,D8,0
H,5,B11,2,A10,1,D9,0
H,5,B12,2,A11,1,D10,0
Variables:
B5=1.08297814
B6=1.08297814
B7=1.08943462
B8=1.08811722
B9=1.09193717
B10=1.09193717
B11=1.08943462
B12=1.08811722
A4=118.1197382
A5=118.1197382
A6=110.5815347
A7=110.78580293
A8=109.70668715
A9=109.70668715
A10=110.5815347
A11=110.78580293
D3=107.07838855
D4=-107.07838855
D5=80.12271605
D6=-40.12752217
D7=-160.46155494
D8=160.46155494
D9=-80.12271605
D10=40.12752217
B1=1.82
B2=1.478
B3=1.518
B4=1.518
A1=66.128369
A2=116.2
A3=116.2
D1=110.52746247
D2=-110.52746247
2,2-Dimethylhiirane rs Hartwig & Dreizler 1993
CH given by MP2/6-311+G(d,p) popt
0 1
S
C,1,B1
C,2,B2,1,A1
C,2,B3,1,A2,3,D1,0
C,2,B4,1,A3,3,D2,0
H,3,B5,2,A4,1,D3,0
H,3,B6,2,A5,1,D4,0
H,4,B7,2,A6,1,D5,0
H,4,B8,2,A7,1,D6,0
H,4,B9,2,A8,1,D7,0
H,5,B10,2,A9,1,D8,0
H,5,B11,2,A10,1,D9,0
H,5,B12,2,A11,1,D10,0
Variables:
B5=1.08638404
B6=1.08638404
B7=1.09440619
B8=1.09303107
B9=1.09694849
B10=1.09694849
B11=1.09440619
B12=1.09303107
A4=117.97322998
A5=117.97322998
A6=110.5770566
A7=110.81625245
A8=109.69207481
A9=109.69207481
A10=110.5770566
A11=110.81625245
D3=106.59945204
D4=-106.59945204
D5=80.37878184
D6=-39.92805558
D7=-160.10512813
D8=160.10512813
D9=-80.37878184
D10=39.92805558
B1=1.82
B2=1.478
B3=1.518
B4=1.518
A1=66.128369
A2=116.2
A3=116.2
D1=110.52746247
D2=-110.52746247
1,2,3,4,5,6,7,8,9,10,11,12,13,0
TZV
****
S
D 1 1.00
2.60000000 1.00000000
D 1 1.00
0.650000000 1.00000000
D 1 1.00
0.162500000 1.00000000
F 1 1.00
0.550000000 1.00000000
SP 1 1.00
0.405000000E-01 1.00000000 1.00000000
****
C
D 1 1.00
2.50400000 1.00000000
D 1 1.00
0.626000000 1.00000000
D 1 1.00
0.156500000 1.00000000
F 1 1.00
0.800000000 1.00000000
SP 1 1.00
0.438000000E-01 1.00000000 1.00000000
****
H
P 1 1.00
3.00000000 1.00000000
P 1 1.00
0.750000000 1.00000000
P 1 1.00
0.187500000 1.00000000
****