g-3-Chloropropene r(1) MP2/aug-cc-pVTZ opt
r(2) = r(1) but with B2=1.4857, B3=1.3311, and
B6=1.79555
0 1
H
C,1,B1
C,2,B2,1,A1
C,2,B3,1,A2,3,D1,0
H,4,B4,2,A3,1,D2,0
H,4,B5,2,A4,1,D3,0
Cl,3,B6,2,A5,1,D4,0
H,3,B7,2,A6,1,D5,0
H,3,B8,2,A7,1,D6,0
Variables:
B1=1.08358629
B2=1.48619716
B3=1.33490661
B4=1.08045128
B5=1.0823796
B6=1.79883652
B7=1.08722322
B8=1.08678536
A1=116.68298898
A2=120.48878141
A3=121.26308192
A4=120.99163288
A5=110.41256329
A6=112.13574775
A7=111.62168505
D1=-179.93746326
D2=0.86768414
D3=-179.16844525
D4=61.83490126
D5=-55.69251199
D6=-179.28425501
1,2,3,4,5,6,7,8,9,0
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
1.500000000 1.00000000
P 1 1.00
0.375000000 1.00000000
****
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
****
g-3-Chloropropene r(1) MP2/6-311+G(3df,3pd) opt
r(2) = r(1) but with B2=1.48665, B3=1.3308, and
B6=1.7937
0 1
H
C,1,B1
C,2,B2,1,A1
C,2,B3,1,A2,3,D1,0
H,4,B4,2,A3,1,D2,0
H,4,B5,2,A4,1,D3,0
Cl,3,B6,2,A5,1,D4,0
H,3,B7,2,A6,1,D5,0
H,3,B8,2,A7,1,D6,0
Variables:
B1=1.08359243
B2=1.48710351
B3=1.33376723
B4=1.08015971
B5=1.08194784
B6=1.78908901
B7=1.08684104
B8=1.08636572
A1=116.62308859
A2=120.43307048
A3=121.29198321
A4=121.04897045
A5=110.58857432
A6=111.8220917
A7=111.48236804
D1=179.83847485
D2=0.90221654
D3=-179.19018038
D4=62.51846057
D5=-55.2825888
D6=-178.27809641
1,2,3,4,5,6,7,8,9,0
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
1.500000000 1.00000000
P 1 1.00
0.375000000 1.00000000
****
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
****