HCCCH2Cl ropt MP2/aug-cc-pVTZ(G03)
0 1
Cl
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=1.79324853
B2=1.44986022
B3=1.21471
B4=1.06189817
B5=1.08668206
B6=1.08668206
A1=111.36767532
A2=179.52031242
A3=179.83875639
A4=106.74373299
A5=106.74373299
D1=180.
D2=180.
D3=121.54644431
D4=-121.54644431
1,2,3,4,5,6,7,0
TZV
****
Cl
D 1 1.00
3.00000000 1.00000000
D 1 1.00
0.750000000 1.00000000
D 1 1.00
0.187500000 1.00000000
F 1 1.00
0.700000000 1.00000000
****
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
1.500000000 1.00000000
P 1 1.00
0.375000000 1.00000000
****
HCCCH2Cl ~re MP2/aug-cc-pVTZ(G03)
0 1
Cl
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=1.7900
B2=1.4510
B3=1.2040
B4=1.06189817
B5=1.08668206
B6=1.08668206
A1=111.36767532
A2=179.52031242
A3=179.83875639
A4=106.74373299
A5=106.74373299
D1=180.
D2=180.
D3=121.54644431
D4=-121.54644431
1,2,3,4,5,6,7,0
TZV
****
Cl
D 1 1.00
3.00000000 1.00000000
D 1 1.00
0.750000000 1.00000000
D 1 1.00
0.187500000 1.00000000
F 1 1.00
0.700000000 1.00000000
****
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
1.500000000 1.00000000
P 1 1.00
0.375000000 1.00000000
****