2-Cl-Benzonitrile B3P86/6-31G(3d,3p) str
0 1
C
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
C,4,B4,3,A3,2,D2,0
C,5,B5,4,A4,3,D3,0
H,4,B6,3,A5,2,D4,0
H,5,B7,4,A6,3,D5,0
H,6,B8,5,A7,4,D6,0
C,1,B9,2,A8,3,D7,0
N,10,B10,1,A9,2,D8,0
H,3,B11,2,A10,1,D9,0
Cl,2,B12,1,A11,6,D10,0
Variables:
B1=1.40212909
B2=1.38886955
B3=1.38866016
B4=1.391191
B5=1.38497748
B6=1.08455474
B7=1.08364591
B8=1.0837387
B9=1.42610175
B10=1.15782666
B11=1.08300121
B12=1.72216668
A1=120.35982109
A2=119.71584119
A3=120.5681442
A4=119.78052694
A5=119.31734835
A6=120.36801003
A7=120.90944724
A8=121.40332246
A9=178.35573256
A10=119.20049539
A11=120.06984154
D1=0.
D2=0.
D3=0.
D4=180.
D5=180.
D6=180.
D7=180.
D8=180.
D9=180.
D10=180.
1 2 3 4 5 6 7 8 9 10 11 12 13 0
TZV
****
N
D 1 1.00
3.65200000 1.00000000
D 1 1.00
0.913000000 1.00000000
D 1 1.00
0.228250000 1.00000000
F 1 1.00
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
****
H
P 1 1.00
1.500000000 1.00000000
P 1 1.00
0.375000000 1.00000000
****
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
****
