HCCCH2I partial ro Ogata et al (1995)
0 1
I
C 1 B1
C 2 B2 1 A1
C 3 B3 2 A2 1 0.0
H 4 B4 3 A3 2 0.0
H 2 B5 3 A4 1 D1
H 2 B6 3 A5 1 D2
B1 2.149
B2 1.454
B3 1.206
B4 1.056
B5 1.096
B6 1.096
A1 111.8
A2 180.
A3 180.
A4 107.1
A5 107.1
D1 -123.09453
D2 123.09453
1,2,3,4,5,6,7,0
****
C H 0
6-311G(df,p)
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@/users/bill/Bases/6-311G(df)/I.gbs/N
HCCCH2I "re" MP2/6-311+G(d)/aug-cc-pVTZ
with re in CH3I for CI
0 1
I
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
H,4,B4,3,A3,2,D2,0
H,2,B5,1,A4,3,D3,0
H,2,B6,1,A5,3,D4,0
Variables:
B1= 2.1336
B2=1.4454
B3=1.2044
B4=1.06136285
B5=1.08531831
B6=1.08531831
A1=112.54013769
A2=179.62619227
A3=179.81018375
A4=106.47843614
A5=106.47843614
D1=180.
D2=180.
D3=121.96962997
D4=-121.96962997
1,2,3,4,5,6,7,0
****
C H 0
6-311G(df,p)
****
@/users/bill/Bases/6-311G(df)/I.gbs/N