# B1LYP/GEN prop scf=tight
(CH3)2CFCl ro/rs Takeo et al 1995
0 1
Cl
C 1 B1
F 2 B2 1 A1
C 2
B3 1 A2 3 D1
C
2 B4 1 A3 4 D2
H 4 B5 2
A4 1 D3
H
4 B6 2 A5 1 D4
H 4 B7 2
A6 1 D5
H
5 B8 2 A7 1 D6
H 5 B9 2
A8 1 D7
H
5 B10 2 A9 1 D8
B1
1.775
B2
1.387
B3
1.526
B4
1.526
B5
1.084
B6
1.084
B7
1.084
B8
1.084
B9 1.084
B10
1.084
A1
107.8
A2
110.05618847
A3
110.05618847
A4
109.5
A5
109.5
A6
109.5
A7
109.5
A8
109.5
A9
109.5
D1
-116.96385528
D2
-126.07228943
D3
57.66140546
D4
-61.62853671
D5
178.10288660
D6
-57.66140546
D7
-178.10288660
D8
61.62853671
1,2,3,4,5,6,7,8,9,10,11,0
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
****
F
D 1 1.00
7.00000000
1.00000000
D 1 1.00
1.75000000
1.00000000
D 1 1.00
0.437500000
1.00000000
F 1 1.00
1.85000000
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
****