CF3CHFCl Lille MP2/6-311+G(d,p) angles
0 1
Cl
C,1,B1
C,2,B2,1,A1
F,2,B3,1,A2,3,D1,0
H,2,B4,1,A3,3,D2,0
F,3,B5,2,A4,1,D3,0
F,3,B6,2,A5,1,D4,0
F,3,B7,2,A6,1,D5,0
Variables:
B1=1.7470
B2=1.5215
B3=1.3538
B4=1.0885
B5=1.3235
B6=1.3301
B7=1.3318
A1=110.59232733
A2=110.58569415
A3=109.18685725
A4=111.90279459
A5=110.18493364
A6=109.12742384
D1=-119.59349152
D2=120.13818542
D3=-59.75671081
D4=61.51869329
D5=-179.81411294
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
****
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
****
CF3CHFCl Lille B3P86/6-311+G(3d,3p) angles
0 1
Cl
C,1,B1
C,2,B2,1,A1
F,2,B3,1,A2,3,D1,0
H,2,B4,1,A3,3,D2,0
F,3,B5,2,A4,1,D3,0
F,3,B6,2,A5,1,D4,0
F,3,B7,2,A6,1,D5,0
Variables:
B1=1.7470
B2=1.5215
B3=1.3538
B4=1.0885
B5=1.3235
B6=1.3301
B7=1.3318
A1=111.20237745
A2=110.26440042
A3=108.38698696
A4=112.19675789
A5=110.21104651
A6=108.9047151
D1=-120.01726838
D2=120.16508933
D3=-60.16344855
D4=61.42755696
D5=179.86747436
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
****
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
****