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# B1LYP/gen prop scf=tight
cyclic
CH2CH2CHCl rs Schwendeman et al
1964
0 1
Cl
C 1 B1
C
2 B2 1 A1
C
2 B3 1 A2 3 D1
H
2 B4 1 A3 3 D2
H
3 B5 2 A4 1 D3
H
4 B6 2 A5 1 D4
H
3 B7 2 A6 1 D5
H
4 B8 2 A7 1 D6
B1
1.74026449
B2
1.51342068
B3
1.51342068
B4
1.07850742
B5
1.08576786
B6 1.08576786
B7
1.08165237
B8
1.08165237
A1
118.69000557
A2
118.69000557
A3
115.79716895
A4
115.51227137
A5
115.51227137
A6
117.83659970
A7
117.83659970
D1
-69.60109889
D2
145.19945055
D3
-0.78202812
D4
0.78202812
D5
142.81372242
D6
-142.81372242
1,2,3,4,5,6,7,8,9,0
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
****
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# B1LYP/gen prop scf=tight
cyclic CH2CH2CHCl Lille
MP2/6-311+G(2d,p) opt w/ corrected CCl
0 1
Cl
C,1,B1
C,2,B2,1,A1
C,2,B3,1,A2,3,D1,0
H,2,B4,1,A3,3,D2,0
H,3,B5,2,A4,1,D3,0
H,4,B6,2,A5,1,D4,0
H,3,B7,2,A6,1,D5,0
H,4,B8,2,A7,1,D6,0
Variables:
B1=1.7508
B2=1.49561441
B3=1.49561441
B4=1.08077369
B5=1.08183211
B6=1.08183211
B7=1.08246226
B8=1.08246226
A1=119.05717306
A2=119.05717306
A3=111.60281575
A4=116.91706776
A5=116.91706776
A6=117.46279536
A7=117.46279536
D1=-70.96601017
D2=144.51699492
D3=-2.28154879
D4=2.28154879
D5=142.05960547
D6=-142.05960547
1,2,3,4,5,6,7,8,9,0
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
****
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