3-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,1,B5,2,A4,3,D3,0
H,2,B6,1,A5,6,D4,0
H,4,B7,3,A6,2,D5,0
H,5,B8,4,A7,3,D6,0
H,6,B9,1,A8,2,D7,0
C,1,B10,6,A9,5,D8,0
N,11,B11,1,A10,6,D9,0
Cl,3,B12,2,A11,1,D10,0
Variables:
B1=1.3980488
B2=1.38685936
B3=1.39091402
B4=1.38971976
B5=1.39812176
B6=1.08243102
B7=1.08319873
B8=1.08411216
B9=1.08304422
B10=1.42943325
B11=1.1579213
B12=1.729935
A1=118.81127548
A2=121.19183572
A3=119.35350966
A4=120.62518152
A5=120.55404505
A6=119.69469997
A7=119.4799679
A8=119.65653019
A9=119.95081553
A10=179.88340232
A11=119.27346536
D1=0.
D2=0.
D3=0.
D4=180.
D5=180.
D6=180.
D7=180.
D8=180.
D9=0.
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
****
