methylthiirane ro Lorenzo et al 1997
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
H,3,B4,2,A3,1,D2,0
H,3,B5,2,A4,1,D3,0
H,2,B6,1,A5,3,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
Variables:
B4=1.08178285
B5=1.08271111
B6=1.08402188
B7=1.08836939
B8=1.08833121
B9=1.09104343
A3=118.50982626
A4=117.27553628
A5=113.1604743
A6=109.91893113
A7=110.92427088
A8=110.06204083
D2=-107.50916056
D3=107.36438583
D4=-109.02934331
D5=-41.25879684
D6=78.58767237
D7=-161.27217341
B1=1.82687543
B2=1.48455508
B3=1.51680969
A1=65.74800395
A2=117.51807481
D1=112.37704187
methylthiirane ro Lorenzo et al 1997
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
H,3,B4,2,A3,1,D2,0
H,3,B5,2,A4,1,D3,0
H,2,B6,1,A5,3,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
Variables:
B4=1.08504978
B5=1.08617757
B6=1.08733777
B7=1.09330504
B8=1.09293955
B9=1.09592857
A3=118.43308363
A4=117.03821143
A5=112.74029908
A6=109.86112312
A7=110.9984853
A8=110.08010574
D2=-106.98549511
D3=107.09707121
D4=-109.09145577
D5=-41.63855963
D6=78.23228253
D7=-161.4361259
B1=1.82687543
B2=1.48455508
B3=1.51680969
A1=65.74800395
A2=117.51807481
D1=112.37704187
1,2,3,4,5,6,7,8,9,10,0
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
0.0405000000 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
0.0438000000 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
****
methylthiirane rs Lorenzo et al 1997
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
H,3,B4,2,A3,1,D2,0
H,3,B5,2,A4,1,D3,0
H,2,B6,1,A5,3,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
Variables:
B4=1.08174243
B5=1.08268773
B6=1.08445369
B7=1.08857359
B8=1.08842833
B9=1.09099578
A3=118.63592369
A4=117.37133666
A5=113.15708245
A6=110.02088819
A7=110.97730224
A8=110.04838239
D2=-107.34928912
D3=107.16440362
D4=-108.87051538
D5=-41.31350487
D6=78.56083073
D7=-161.32028423
B1=1.81239493
B2=1.47879367
B3=1.51285923
A1=66.14612872
A2=118.21622629
D1=112.48799151
methylthiirane rs Lorenzo et al 1997
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
H,3,B4,2,A3,1,D2,0
H,3,B5,2,A4,1,D3,0
H,2,B6,1,A5,3,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
Variables:
B4=1.08501278
B5=1.08616008
B6=1.08779382
B7=1.09352295
B8=1.09304589
B9=1.09588651
A3=118.55761764
A4=117.13357188
A5=112.74410361
A6=109.96326998
A7=111.05310499
A8=110.07183285
D2=-106.82775966
D3=106.89936088
D4=-108.93766112
D5=-41.69241045
D6=78.20919167
D7=-161.48164344
B1=1.81239493
B2=1.47879367
B3=1.51285923
A1=66.14612872
A2=118.21622629
D1=112.48799151