2-Chlororethyl ethyl sulfide TGT
PBE1PBE/6-311+G(3d,3p) opt structure
0 1
Cl
C 1 B1
C 2 B2 1 A1
S 3 B3 2 A2 1 D1
C 4 B4 3 A3 2 D2
C 5 B5 4 A4 3 D3
H 2 B6 1 A5 3 D4
H 2 B7 1 A6 3 D5
H 3 B8 2 A7 1 D6
H 3 B9 2 A8 1 D7
H 5 B10 4 A9 3 D8
H 5 B11 4 A10 3 D9
H 6 B12 5 A11 4 D10
H 6 B13 5 A12 4 D11
H 6 B14 5 A13 4 D12
B1 1.79301618
B2 1.51164784
B3 1.80623699
B4 1.81296792
B5 1.51800338
B6 1.08698536
B7 1.08736428
B8 1.09043880
B9 1.09114526
B10 1.09204366
B11 1.09111629
B12 1.09141886
B13 1.09118323
B14 1.09124941
A1 110.82137777
A2 111.90424403
A3 101.02371044
A4 109.27920649
A5 106.96065362
A6 106.37153774
A7 110.21029274
A8 111.10279440
A9 108.31912270
A10 109.67056989
A11 110.15749250
A12 111.12432045
A13 111.15464214
D1 -179.50942347
D2 79.32652207
D3 177.56173397
D4 121.41740510
D5 -121.94212350
D6 62.50079982
D7 -56.72914026
D8 56.79063069
D9 -61.35498029
D10 -179.67914732
D11 -59.86126632
D12 60.59997806
1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,0
TZV
****
Cl
D 1 1.00
3.00000000 1.00000000
D 1 1.00
0.750000000 1.00000000
D 1 1.00
0.187500000 1.00000000
F 1 1.00
0.700000000 1.00000000
****
H
P 1 1.00
1.500000000 1.00000000
P 1 1.00
0.375000000 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
****
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
****
