2-Chlororethyl ethyl sulfide GGT
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 1.79336196
B2 1.51141441
B3 1.80741465
B4 1.81294765
B5 1.51722406
B6 1.08693946
B7 1.08746717
B8 1.09031280
B9 1.09022352
B10 1.09169483
B11 1.09171746
B12 1.09312474
B13 1.09033717
B14 1.09126306
A1 110.84055472
A2 111.46493706
A3 101.63706644
A4 114.42492519
A5 106.96463625
A6 106.40099686
A7 110.31843917
A8 111.14735048
A9 103.94342017
A10 109.14684222
A11 110.32537713
A12 110.82829464
A13 111.69496544
D1 -179.13233661
D2 81.13387583
D3 73.78707877
D4 121.46629781
D5 -121.96815587
D6 63.15182339
D7 -55.88965847
D8 -165.33026816
D9 -51.96350050
D10 178.37283128
D11 58.24000631
D12 -62.15501865
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
****
