gCH32CHCH2I MP2/6-311+G(2d,p) ropt
0 1
H
C,1,B1
C,2,B2,1,A1
C,2,B3,1,A2,3,D1,0
C,2,B4,1,A3,4,D2,0
I,3,B5,2,A4,1,D3,0
H,3,B6,2,A5,1,D4,0
H,3,B7,2,A6,1,D5,0
H,4,B8,2,A7,1,D6,0
H,4,B9,2,A8,1,D7,0
H,4,B10,2,A9,1,D8,0
H,5,B11,2,A10,1,D9,0
H,5,B12,2,A11,1,D10,0
H,5,B13,2,A12,1,D11,0
Variables:
B1=1.095516
B2=1.51985304
B3=1.52447534
B4=1.53041973
B5=2.14552516
B6=1.09106555
B7=1.0891885
B8=1.09238285
B9=1.0911465
B10=1.09484926
B11=1.0927372
B12=1.09252823
B13=1.09439782
A1=108.3588962
A2=108.95361539
A3=108.61430618
A4=114.22077051
A5=111.12711947
A6=111.41021257
A7=110.54984535
A8=111.78483057
A9=110.21087713
A10=111.57636596
A11=110.5510206
A12=110.50110676
D1=122.4239454
D2=120.44723378
D3=54.77459921
D4=174.38944649
D5=-63.88124808
D6=62.07991843
D7=-58.41248539
D8=-178.68693783
D9=58.97405977
D10=-61.36869318
D11=179.33603463
1,2,3,4,5,6,7,8,9,10,11,12,13,14,0
****
C H 0
6-311G(df,p)
****
@/users/bill/Bases/6-311G(df)/I.gbs/N
gCH32CHCH2I ~re for C-C and CH
MP2/6-311+G(2d,p) angles and CI
0 1
H
C,1,B1
C,2,B2,1,A1
C,2,B3,1,A2,3,D1,0
C,2,B4,1,A3,4,D2,0
I,3,B5,2,A4,1,D3,0
H,3,B6,2,A5,1,D4,0
H,3,B7,2,A6,1,D5,0
H,4,B8,2,A7,1,D6,0
H,4,B9,2,A8,1,D7,0
H,4,B10,2,A9,1,D8,0
H,5,B11,2,A10,1,D9,0
H,5,B12,2,A11,1,D10,0
H,5,B13,2,A12,1,D11,0
Variables:
B1=1.095
B2=1.5176
B3=1.5195
B4=1.5256
B5=2.14552516
B6=1.090
B7=1.087
B8=1.091
B9=1.090
B10=1.093
B11=1.091
B12=1.091
B13=1.090
A1=108.3588962
A2=108.95361539
A3=108.61430618
A4=114.22077051
A5=111.12711947
A6=111.41021257
A7=110.54984535
A8=111.78483057
A9=110.21087713
A10=111.57636596
A11=110.5510206
A12=110.50110676
D1=122.4239454
D2=120.44723378
D3=54.77459921
D4=174.38944649
D5=-63.88124808
D6=62.07991843
D7=-58.41248539
D8=-178.68693783
D9=58.97405977
D10=-61.36869318
D11=179.33603463
1,2,3,4,5,6,7,8,9,10,11,12,13,14,0
****
C H 0
6-311G(df,p)
****
@/users/bill/Bases/6-311G(df)/I.gbs/N