HCCCH2Br ropt MP2/aug-cc-pVTZ(G03)
0 1
Br
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
H,4,B4,3,A3,2,D2,0
H,2,B5,1,A4,3,D3,0
H,2,B6,1,A5,3,D4,0
Variables:
B1=1.94254418
B2=1.44577799
B3=1.21512747
B4=1.0618012
B5=1.08597878
B6=1.08597878
A1=111.30267637
A2=179.44219583
A3=179.83336824
A4=106.08410855
A5=106.08410855
D1=180.
D2=180.
D3=121.63888565
D4=-121.63888565
1,2,3,4,5,6,7,0
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
****
HCCCH2Br ~re MP2/aug-cc-pVTZ(G03)
0 1
Br
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
H,4,B4,3,A3,2,D2,0
H,2,B5,1,A4,3,D3,0
H,2,B6,1,A5,3,D4,0
Variables:
B1=1.9505
B2=1.4491
B3=1.2043
B4=1.0618012
B5=1.08597878
B6=1.08597878
A1=111.30267637
A2=179.44219583
A3=179.83336824
A4=106.08410855
A5=106.08410855
D1=180.
D2=180.
D3=121.63888565
D4=-121.63888565
1,2,3,4,5,6,7,0
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
****