gauche-1-chloropropane ~re MP2/Pople
with MP2/6-311+G(d,p) angles
0 1
C
C,1,B1
C,2,B2,1,A1
H,1,B3,2,A2,3,D1,0
H,1,B4,2,A3,3,D2,0
H,2,B5,1,A4,3,D3,0
H,2,B6,1,A5,3,D4,0
H,3,B7,2,A6,1,D5,0
H,3,B8,2,A7,1,D6,0
H,3,B9,2,A8,1,D7,0
Cl,1,B10,2,A9,3,D8,0
Variables:
B1=1.5127
B2=1.5190
B3=1.089
B4=1.088
B5=1.092
B6=1.094
B7=1.090
B8=1.091
B9=1.089
B10=1.7890
A1=113.41322976
A2=110.76778683
A3=111.19180563
A4=109.07801319
A5=106.96081446
A6=110.8039596
A7=110.6109881
A8=111.0411377
A9=111.66582897
D1=53.68657897
D2=175.32278044
D3=123.40324413
D4=-121.00822116
D5=-177.97828504
D6=-58.22576018
D7=61.76042066
D8=-65.57303284
1,2,3,4,5,6,7,8,9,10,11,0
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
****
