1,2-Dithiin Heavy atom rs Gillies et al 1996
CH given by (1.001 x) MP2/6-31G(d,p) popt
0 1
S
C 1 B1
C 2 B2 1 A1
C 3 B3 2 A2 1 D1
C 4 B4 3 A3 2 D2
S 5 B5 4 A4 3 D3
H 3 B6 4 A5 5 D4
H 2 B7 1 A6 6 D5
H 4 B8 3 A7 2 D6
H 5 B9 6 A8 1 D7
B6 1.0845
B7 1.0832
B8 1.0845
B9 1.0832
A5 117.7920
A6 116.4153
A7 117.7920
A8 116.4153
D4 -207.3269
D5 -141.8541
D6 -207.3269
D7 -141.8541
B1 1.75875808
B2 1.35277487
B3 1.45017346
B4 1.35277487
B5 1.75875808
A1 121.44221562
A2 124.23255953
A3 124.23255953
A4 121.44221562
D1 -0.23958428
D2 -28.99842142
D3 -0.23958428
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
****
