t-HCCCH2-CH2Cl rc MP2/aug-cc-pVTZ
0 1
Cl
C,1,B1
C,2,B2,1,A1
H,2,B3,1,A2,3,D1,0
H,2,B4,1,A3,3,D2,0
H,3,B5,2,A4,1,D3,0
H,3,B6,2,A5,1,D4,0
C,3,B7,2,A6,1,D5,0
C,8,B8,3,A7,1,D6,0
H,9,B9,8,A8,1,D7,0
Variables:
B1=1.7826
B2=1.5203
B3=1.08619431
B4=1.08619431
B5=1.09057208
B6=1.09057208
B7=1.4597
B8=1.2047
B9=1.062059
A1=110.14670034
A2=107.33603227
A3=107.33603227
A4=109.41018335
A5=109.41018335
A6=109.98284728
A7=177.46823
A8=179.05937
D1=-121.16344987
D2=121.16344987
D3=-58.72741373
D4=58.72741373
D5=180.
D6=0.
D7=180.
1 2 3 4 5 6 7 8 9 10 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
****
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
****
