1-Chlorocyclopentene, C1. MP2/6-311+G(2d,p) for C-C,
C=C & all angles. Lille for CH and CCl bond lengths.
0 1
C
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
C,1,B4,2,A3,3,D2,0
H,2,B5,1,A4,5,D3,0
H,3,B6,2,A5,1,D4,0
H,3,B7,2,A6,1,D5,0
H,4,B8,3,A7,2,D6,0
H,4,B9,3,A8,2,D7,0
H,5,B10,1,A9,2,D8,0
H,5,B11,1,A10,2,D9,0
Cl,1,B12,2,A11,3,D10,0
Variables:
B1=1.33672515
B2=1.50765619
B3=1.54641977
B4=1.50146296
B5=1.082
B6=1.094
B7=1.094
B8=1.090
B9=1.090
B10=1.093
B11=1.093
B12=1.7208
A1=110.12374448
A2=102.9534083
A3=113.56825368
A4=124.78141573
A5=112.90294076
A6=110.17156631
A7=112.94978277
A8=108.76638021
A9=109.74581948
A10=112.48452838
A11=125.58472232
D1=-15.48231888
D2=0.05212145
D3=176.5852639
D4=-136.65959865
D5=103.6201007
D6=147.94654855
D7=-92.15691396
D8=-103.77121825
D9=136.64216761
D10=-176.52762713
1 2 3 4 5 6 7 8 9 10 11 12 13 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
****
1-Chlorocyclopentene, Cs. MP2/6-311+G(2d,p) for C-C,
C=C & all angles. Lille for CH and CCl bond lengths.
0 1
C
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
C,1,B4,2,A3,3,D2,0
H,2,B5,1,A4,5,D3,0
H,3,B6,2,A5,1,D4,0
H,3,B7,2,A6,1,D5,0
H,4,B8,3,A7,2,D6,0
H,4,B9,3,A8,2,D7,0
H,5,B10,1,A9,2,D8,0
H,5,B11,1,A10,2,D9,0
Cl,1,B12,2,A11,3,D10,0
Variables:
B1=1.33456349
B2=1.50362968
B3=1.55664494
B4=1.49829996
B5=1.082
B6=1.094
B7=1.094
B8=1.090
B9=1.090
B10=1.093
B11=1.093
B12=1.7214
A1=111.1002826
A2=104.4015362
A3=114.47928728
A4=124.48949344
A5=111.15788912
A6=111.15788912
A7=110.70877051
A8=110.70877051
A9=110.71510812
A10=110.71510812
A11=125.38802267
D1=0.
D2=0.
D3=180.
D4=-120.69419005
D5=120.69419005
D6=120.67942509
D7=-120.67942509
D8=-120.80578262
D9=120.80578262
D10=180.
1 2 3 4 5 6 7 8 9 10 11 12 13 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
****
