1-Chlorobutane GG ~re MP2/Pople
MP2/6-311+G(d,p) angles
0 1
C
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
H,1,B4,2,A3,3,D2,0
H,1,B5,2,A4,3,D3,0
H,2,B6,1,A5,3,D4,0
H,2,B7,1,A6,3,D5,0
H,3,B8,2,A7,1,D6,0
H,3,B9,2,A8,1,D7,0
H,4,B10,3,A9,2,D8,0
H,4,B11,3,A10,2,D9,0
H,4,B12,3,A11,2,D10,0
Cl,1,B13,2,A12,3,D11,0
Variables:
B1=1.5129
B2=1.5226
B3=1.5218
B4=1.088
B5=1.088
B6=1.0925
B7=1.096
B8=1.092
B9=1.093
B10=1.090
B11=1.090
B12=1.092
B13=1.7892
A1=114.63117339
A2=113.41529753
A3=110.7539311
A4=111.67306182
A5=108.84523068
A6=106.85996965
A7=109.51634648
A8=107.98547272
A9=111.60977068
A10=110.75936262
A11=110.89186259
A12=111.4064495
D1=-55.45192118
D2=-178.65899123
D3=59.92679102
D4=123.28147395
D5=-121.19974255
D6=67.36630515
D7=-176.84954637
D8=67.24429861
D9=-173.21401498
D10=-53.47087016
D11=-59.83204805
1,2,3,4,5,6,7,8,9,10,11,12,13,14
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
****
1-Chlorobutane GG ~re MP2/Pople
MP2/6-311+G(2d,p) angles
0 1
C
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
H,1,B4,2,A3,3,D2,0
H,1,B5,2,A4,3,D3,0
H,2,B6,1,A5,3,D4,0
H,2,B7,1,A6,3,D5,0
H,3,B8,2,A7,1,D6,0
H,3,B9,2,A8,1,D7,0
H,4,B10,3,A9,2,D8,0
H,4,B11,3,A10,2,D9,0
H,4,B12,3,A11,2,D10,0
Cl,1,B13,2,A12,3,D11,0
Variables:
B1=1.5129
B2=1.5226
B3=1.5218
B4=1.088
B5=1.088
B6=1.0925
B7=1.096
B8=1.092
B9=1.093
B10=1.090
B11=1.090
B12=1.092
B13=1.7892
A1=114.8184985
A2=113.45783588
A3=111.28148752
A4=112.10210288
A5=108.96428675
A6=106.55224377
A7=109.32652512
A8=108.05478292
A9=111.51497073
A10=110.8973128
A11=111.08164472
A12=111.83196924
D1=-56.17350405
D2=-178.27065669
D3=59.57390878
D4=123.69681985
D5=-121.18933398
D6=66.61504814
D7=-177.79068272
D8=66.74317467
D9=-173.72110344
D10=-53.91757726
D11=-59.71133984
1,2,3,4,5,6,7,8,9,10,11,12,13,14
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
****