SiH3CH2Cl rs Schwendeman & Jacobs 1962
0 1
Cl
C 1 B1
Si 2 B2 1 A1
H 2 B3 1 A2 3 D1
H 2 B4 1 A3 3 D2
H 3 B5 2 A4 1 D3
H 3 B6 2 A5 1 D4
H 3 B7 2 A6 1 D5
B1 1.788
B2 1.889
B3 1.096
B4 1.096
B5 1.477
B6 1.477
B7 1.477
A1 109.3
A2 110.70267677
A3 110.70267677
A4 108.3173839
A5 108.3173819
A6 108.3173839
D1 -120.44528910
D2 120.44528910
D3 -60.0
D4 60.0
D5 180.0
1,2,3,4,5,6,7,8,0
TZV
****
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
****
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
****
Si
D 1 1.00
1.80000000 1.00000000
D 1 1.00
0.450000000 1.00000000
D 1 1.00
0.112500000 1.00000000
F 1 1.00
0.320000000 1.00000000
****
SiH3CH2Cl MP2/aug-cc-pVTZ
~re CCl bond length
0 1
Cl
C,1,B1
Si,2,B2,1,A1
H,2,B3,1,A2,3,D1,0
H,2,B3,1,A2,3,-D1,0
H,3,B5,2,A4,1,D3,0
H,3,B5,2,A4,1,-D3,0
H,3,B7,2,A6,1,D5,0
Variables:
B1=1.7904
B2=1.89155983
B3=1.08751424
B5=1.47705265
B7=1.48197006
A1=109.01476857
A2=107.28255868
A4=109.03338005
A6=108.87522204
D1=-121.73843114
D3=-60.20105022
D5=180.
1,2,3,4,5,6,7,8,0
TZV
****
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
****
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
****
Si
D 1 1.00
1.80000000 1.00000000
D 1 1.00
0.450000000 1.00000000
D 1 1.00
0.112500000 1.00000000
F 1 1.00
0.320000000 1.00000000
****