Dimethyl Disulfide CH3SSCH3
ro Sutter et al 1965
0 1
S
S 1 B1
C 1 B2 2 A1
H 3 B3 1 A2 2 D1
H 3 B4 1 A3 2 D2
H 3 B5 1 A4 2 D3
C 2 B6 1 A5 3 D4
H 7 B7 2 A6 1 D5
H 7 B8 2 A7 1 D6
H 7 B9 2 A8 1 D7
B1 2.038
B2 1.810
B3 1.097
B4 1.097
B5 1.097
B6 1.810
B7 1.097
B8 1.097
B9 1.097
A1 102.8
A2 108.9
A3 108.9
A4 108.9
A5 102.8
A6 108.9
A7 108.9
A8 108.9
D1 180.
D2 -60.
D3 60.
D4 84.7
D5 180.
D6 -60.
D7 60.
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
0.405000000E-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
****
Dimethyl Disulfide CH3SSCH3
Heavy atom ro Sutter et al 1965,
MP2/6-31G(d,p) CH's
0 1
S
S 1 B1
C 1 B2 2 A1
H 3 B3 1 A2 2 D1
H 3 B4 1 A3 2 D2
H 3 B5 1 A4 2 D3
C 2 B6 1 A5 3 D4
H 7 B7 2 A6 1 D5
H 7 B8 2 A7 1 D6
H 7 B9 2 A8 1 D7
B1 2.038
B2 1.810
B3 1.090
B4 1.088
B5 1.087
B6 1.810
B7 1.090
B8 1.088
B9 1.087
A1 102.8
A2 106.63013663
A3 111.46293564
A4 110.81428047
A5 102.8
A6 106.63013663
A7 111.46293564
A8 110.81428047
D1 177.78339101
D2 -63.65339797
D3 59.00120068
D4 84.7
D5 177.78339101
D6 -63.65339797
D7 59.00120068