gauche CH2I-CH2F ropt MP2/6-311G(3df,3pd)
0 1
I
C,1,B1
C,2,B2,1,A1
F,3,B3,2,A2,1,D1,0
H,2,B4,1,A3,3,D2,0
H,2,B5,1,A4,3,D3,0
H,3,B6,2,A5,1,D4,0
H,3,B7,2,A6,1,D5,0
Variables:
B1=2.12893614
B2=1.50604595
B3=1.37651776
B4=1.08552611
B5=1.08605093
B6=1.08865833
B7=1.09139841
A1=112.0561561
A2=110.17733427
A3=106.70200159
A4=106.75590181
A5=111.38254347
A6=109.25455962
D1=-63.77106463
D2=-121.47097187
D3=121.05087519
D4=56.67037303
D5=177.87102929
1,2,3,4,5,6,7,8,0
****
C H F 0
6-311G(df,p)
****
@/users/bill/Bases/6-311G(df)/I.gbs/N
gauche CH2I-CH2F ~re MP2/Lille
MP2/6-311G(3df,3pd) CI and angles
0 1
I
C,1,B1
C,2,B2,1,A1
F,3,B3,2,A2,1,D1,0
H,2,B4,1,A3,3,D2,0
H,2,B5,1,A4,3,D3,0
H,3,B6,2,A5,1,D4,0
H,3,B7,2,A6,1,D5,0
Variables:
B1=2.12893614
B2=1.5043
B3=1.3784
B4=1.0872
B5=1.0884
B6=1.0910
B7=1.0945
A1=112.0561561
A2=110.17733427
A3=106.70200159
A4=106.75590181
A5=111.38254347
A6=109.25455962
D1=-63.77106463
D2=-121.47097187
D3=121.05087519
D4=56.67037303
D5=177.87102929
1,2,3,4,5,6,7,8,0
****
C H F 0
6-311G(df,p)
****
@/users/bill/Bases/6-311G(df)/I.gbs/N