t-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=1.7757
B2=1.5204
B3=1.0875
B4=1.0875
B5=1.091
B6=1.091
B7=1.4609
B8=1.1561
A1=109.83337267
A2=107.6289796
A3=107.6289796
A4=110.25359162
A5=110.25359162
A6=110.09520016
A7=178.45337869
D1=-121.08676935
D2=121.08676935
D3=-59.44641439
D4=59.44641439
D5=180.
D6=0.
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
****
