CH3CHCl2 rs Sugie et al 1997
0 1
C
C 1 B1
H 1 B2 2 A1
H 1 B3 2 A2 3 D1
H 1 B4 2 A3 3 D2
H 2 B5 1 A4 4 D3
Cl 2 B6 1 A5 4 D4
Cl 2 B7 1 A6 4 D5
B1 1.51700000
B2 1.09799997
B3 1.09799997
B4 1.10000000
B5 1.08500000
B6 1.77500001
B7 1.77500001
A1 109.00000246
A2 109.00000246
A3 109.16000000
A4 109.16000000
A5 110.77999800
A6 110.77999800
D1 121.02444009
D2 -119.48777995
D3 60.51222005
D4 179.04450883
D5 -58.02006874
1,2,3,4,5,6,7,8,0
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
****
CH3CHCl2 rc MP2/aug-cc-pVTZ(G03)
0 1
C
C 1 B1
H 1 B2 2 A1
H 1 B3 2 A2 3 D1 0
H 1 B4 2 A3 3 D2 0
H 2 B5 1 A4 4 D3 0
Cl 2 B6 1 A5 4 D4 0
Cl 2 B7 1 A6 4 D5 0
Variables:
B1=1.5058
B2=1.08868468
B3=1.08868468
B4=1.0877329
B5=1.08458217
B6=1.7766
B7=1.7766
A1=109.47320434
A2=109.47320434
A3=109.85379596
A4=112.88232573
A5=110.51216762
A6=110.51216762
D1=120.07189004
D2=-119.96405498
D3=60.03594502
D4=178.96744615
D5=-58.89555611
1,2,3,4,5,6,7,8,0
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
****