1-Chlorobutane GT ~re MP2/Pople
MP2/6-311+G(d,p) angles
0 1
C
C,1,B1
H,1,B2,2,A1
H,1,B3,2,A2,3,D1,0
C,2,B4,1,A3,3,D2,0
H,2,B5,1,A4,5,D3,0
H,2,B6,1,A5,5,D4,0
C,5,B7,2,A6,1,D5,0
H,5,B8,2,A7,1,D6,0
H,5,B9,2,A8,1,D7,0
H,8,B10,5,A9,2,D8,0
H,8,B11,5,A10,2,D9,0
H,8,B12,5,A11,2,D10,0
Cl,1,B13,2,A12,5,D11,0
Variables:
B1=1.5123
B2=1.088
B3=1.089
B4=1.5193
B5=1.093
B6=1.096
B7=1.5204
B8=1.094
B9=1.092
B10=1.090
B11=1.091
B12=1.091
B13=1.7892
A1=111.18916065
A2=110.80155093
A3=113.97624042
A4=109.20447391
A5=107.20778617
A6=112.184144
A7=108.88921471
A8=109.30353049
A9=111.26976872
A10=110.69678114
A11=110.91468722
A12=111.59997743
D1=-121.68500762
D2=174.52107147
D3=123.38358246
D4=-120.85425784
D5=-178.09668357
D6=-56.50320393
D7=59.8455372
D8=-179.86834259
D9=-59.82568615
D10=59.92068545
D11=-66.44137018
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 GT ~re MP2/Pople
MP2/6-311+G(2d,p) angles
0 1
C
C,1,B1
H,1,B2,2,A1
H,1,B3,2,A2,3,D1,0
C,2,B4,1,A3,3,D2,0
H,2,B5,1,A4,5,D3,0
H,2,B6,1,A5,5,D4,0
C,5,B7,2,A6,1,D5,0
H,5,B8,2,A7,1,D6,0
H,5,B9,2,A8,1,D7,0
H,8,B10,5,A9,2,D8,0
H,8,B11,5,A10,2,D9,0
H,8,B12,5,A11,2,D10,0
Cl,1,B13,2,A12,5,D11,0
Variables:
B1=1.5123
B2=1.088
B3=1.089
B4=1.5193
B5=1.093
B6=1.096
B7=1.5204
B8=1.094
B9=1.092
B10=1.090
B11=1.091
B12=1.091
B13=1.7892
A1=111.69721711
A2=111.45551666
A3=114.07893907
A4=109.28074008
A5=106.99185032
A6=111.94392312
A7=109.05259443
A8=109.36140861
A9=111.39658834
A10=110.75494152
A11=111.03141486
A12=111.83626133
D1=-122.36367076
D2=175.87342275
D3=123.67241381
D4=-120.97201424
D5=-177.81773642
D6=-56.10711553
D7=60.18122333
D8=179.99838441
D9=-59.9836578
D10=59.73007939
D11=-65.41112557
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
****