g-ClH2C-CH2CN Lille
MP2/6-311+G(2d,p) angles
0 1
Cl
C,1,B1
C,2,B2,1,A1
H,2,B3,1,A2,3,D1,0
H,2,B4,1,A3,3,D2,0
H,3,B5,2,A4,1,D3,0
H,3,B6,2,A5,1,D4,0
C,3,B7,2,A6,1,D5,0
N,8,B8,3,A7,2,D6,0
Variables:
B1=1.7744
B2=1.5186
B3=1.088
B4=1.088
B5=1.093
B6=1.091
B7=1.4603
B8=1.1560
A1=111.16659157
A2=107.40074609
A3=107.44948919
A4=108.85720513
A5=110.11862398
A6=112.43624697
A7=179.06501202
D1=-120.25631731
D2=121.96422403
D3=-174.53122362
D4=-56.49503197
D5=65.25885688
D6=86.76930478
1 2 3 4 5 6 7 8 9 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
****
