gauche CH2Br-CH2F Lille
MP2/6-311+G(d,p) angles
0 1
C
C,1,B1
H,1,B2,2,A1
H,1,B3,2,A2,3,D1,0
H,2,B4,1,A3,4,D2,0
H,2,B5,1,A4,4,D3,0
Br,1,B6,2,A5,5,D4,0
F,2,B7,1,A6,4,D5,0
Variables:
B1=1.503
B2=1.088
B3=1.087
B4=1.094
B5=1.091
B6=1.934
B7=1.3785
A1=109.6775692
A2=110.5448089
A3=109.1583885
A4=111.57006409
A5=112.03358586
A6=110.39511892
D1=121.26418471
D2=64.98570327
D3=-173.36958442
D4=-175.32710304
D5=-53.17567993
1,2,3,4,5,6,7,8,0
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
1.35300000 1.00000000
D 1 1.00
0.45100000 1.00000000
D 1 1.00
0.1503333333 1.00000000
F 1 1.00
0.56000000 1.00000000
****
F
D 1 1.00
7.00000000 1.00000000
D 1 1.00
1.75000000 1.00000000
D 1 1.00
0.43750000 1.00000000
F 1 1.00
1.85000000 1.00000000
****
