ClC7H9 rs Laurie & Stigliani 1973
H structure given by MP2/6-31G(p,d) opt
0 1
C
C 1 B1
C 2 B2 1 A1
C 3 B3 2 A2 1 D1
C 4 B4 3 A3 2 D2
C 5 B5 4 A4 3 D3
C 1 B6 2 A5 3 D4
Cl 4 B7 3 A6 2 D5
H 7 B8 1 A7 2 D6
H 3 B9 2 A8 1 D7
H 5 B10 4 A9 3 D8
H 7 B11 1 A10 2 D9
H 3 B12 2 A11 1 D10
H 5 B13 4 A12 3 D11
H 1 B14 7 A13 4 D12
H 2 B15 1 A14 7 D13
H 6 B16 5 A15 4 D14
B1 1.52593688
B2 1.52503979
B3 1.53814348
B4 1.53814348
B5 1.52503979
B6 1.52503979
B7 1.76300000
B8 1.09109970
B9 1.09109970
B10 1.09109970
B11 1.09109970
B12 1.09109970
B13 1.09109970
B14 1.07994829
B15 1.07994829
B16 1.07994829
A1 106.66496153
A2 96.36084814
A3 102.58777094
A4 96.36084814
A5 106.66496157
A6 115.69876637
A7 113.51880702
A8 113.51880710
A9 111.79207492
A10 113.51880702
A11 113.51880725
A12 111.79207493
A13 123.04725900
A14 121.90947406
A15 123.04725911
D1 -31.46124596
D2 -53.09030158
D3 53.09030158
D4 -0.00000000
D5 180.00000000
D6 -85.66129520
D7 85.66129596
D8 171.57952869
D9 148.58378727
D10 -148.58378796
D11 -65.39892571
D12 180.00000000
D13 148.97810402
D14 -180.00000000
1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,0
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
****
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
****
H
P 1 1.00
1.500000000 1.00000000
P 1 1.00
0.375000000 1.00000000
****
