t-CH2Br-CH2CN Lille
MP2/6-311+G(2d,p) angles
0 1
Br
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=1.934
B2=1.521
B3=1.087
B4=1.087
B5=1.091
B6=1.091
B7=1.462
B8=1.156
A1=110.26597838
A2=107.07837342
A3=107.07837342
A4=110.47261589
A5=110.47261589
A6=109.98113395
A7=178.43149789
D1=-121.27075639
D2=121.27075639
D3=-59.51590956
D4=59.51590956
D5=180.
D6=0.
1,2,3,4,5,6,7,8,9,0
TZV
****
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
3.00000000 1.00000000
P 1 1.00
0.750000000 1.00000000
P 1 1.00
0.187500000 1.00000000
****
Br
D 1 1.00 0.000000000000
0.1353000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.4510000000D+00 0.1000000000D+01
D 1 1.00 0.000000000000
0.1503333333D+00 0.1000000000D+01
F 1 1.00 0.000000000000
0.5600000000D+00 0.1000000000D+01
****
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
****
