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# B1LYP/GEN prop scf=tight density=current
CH2CH2CCl2 cyclopropane rs Flygare et al 1962
0 1
C 0.249 0.000 0.000
C 1.575 0.761 0.000
C 1.575 -0.761 0.000
H 1.8232 -1.267 0.929
H 1.8232 -1.267 -0.929
H 1.8232 1.267 0.929
H 1.8232 1.267 -0.929
Cl -0.6883 0.000 1.460
Cl -0.6883 0.000 -1.460
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
CH2CH2CCl2 cyclopropane Lille
MP2/6-311+G(2d,p) w/ correction for CCl
0 1
C
C,1,B1
C,2,B2,1,A1
H,3,B3,2,A2,1,D1,0
H,3,B4,2,A3,1,D2,0
H,2,B5,1,A4,3,D3,0
H,2,B6,1,A5,3,D4,0
Cl,1,B7,2,A6,3,D5,0
Cl,1,B8,2,A7,3,D6,0
Variables:
B1=1.49000409
B2=1.52714368
B3=1.08199029
B4=1.08199029
B5=1.08199029
B6=1.08199029
B7=1.7454
B8=1.7454
A1=59.17197713
A2=117.67469176
A3=117.67469176
A4=116.90845119
A5=116.90845119
A6=118.15090238
A7=118.15090238
D1=-106.38740267
D2=106.38740267
D3=-107.67784905
D4=107.67784905
D5=108.6226512
D6=-108.6226512
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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