CH3CH2Cl ~re Lille MP2/6-311+G(d,p) angles
0 1
Cl
C,1,B1
C,2,B2,1,A1
Cl,2,B3,1,A2,3,D1,0
Cl,3,B4,2,A3,1,D2,0
F,3,B5,2,A4,1,D3,0
F,2,B6,1,A5,3,D4,0
F,3,B7,2,A6,1,D5,0
Variables:
B1=1.7516
B2=1.5424
B3=1.7465
B4=1.7461
B5=1.3316
B6=1.3425
B7=1.3336
A1=108.76089606
A2=111.24870563
A3=111.72060559
A4=109.4474537
A5=109.02972501
A6=108.34454476
D1=-121.97081507
D2=176.58325379
D3=-61.35517461
D4=117.05471937
D5=56.25853626
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
****
CH3CH2Cl ~re Lille MP2/6-311+G(2d,p) angles
0 1
Cl
C,1,B1
C,2,B2,1,A1
Cl,2,B3,1,A2,3,D1,0
Cl,3,B4,2,A3,1,D2,0
F,3,B5,2,A4,1,D3,0
F,2,B6,1,A5,3,D4,0
F,3,B7,2,A6,1,D5,0
Variables:
B1=1.7516
B2=1.5424
B3=1.7465
B4=1.7461
B5=1.3316
B6=1.3425
B7=1.3336
A1=108.93812098
A2=110.83868622
A3=111.541557
A4=109.41433652
A5=109.10627957
A6=108.2711849
D1=-121.93335337
D2=176.47692753
D3=-61.57843252
D4=117.11687307
D5=56.38568112
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
****