SiH3CH2Br ropt* MP2/aug-cc-pVTZ opt
with ~re CBr bond length
0 1
Br
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=1.9461
B2=1.88811989
B3=1.08682557
B5=1.47707416
B7=1.48231485
A1=108.70860193
A2=106.75417389
A4=108.95865515
A6=109.16890459
D1=-121.80774478
D3=-60.14746039
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
3.00000000 1.00000000
P 1 1.00
0.750000000 1.00000000
P 1 1.00
0.187500000 1.00000000
****
Br
D 1 1.00 0.000000000000
0.1353000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.4510000000D+00 0.1000000000D+01
D 1 1.00 0.000000000000
0.1503333333D+00 0.1000000000D+01
F 1 1.00 0.000000000000
0.5600000000D+00 0.1000000000D+01
****
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
****
