1-chloropropan-2-ol h-gg Lille
MP2/6-311+G(d,p) CCl, all angles, & CHO
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,5,B6,2,A5,1,D4,0
H,5,B7,2,A6,1,D5,0
H,5,B8,2,A7,1,D6,0
Cl,1,B9,2,A8,5,D7,0
O,2,B10,1,A9,5,D8,0
H,11,B11,2,A10,1,D9,0
Variables:
B1=1.5162
B2=1.0876
B3=1.0889
B4=1.5147
B5=1.0944
B6=1.0886
B7=1.0911
B8=1.0900
B9=1.7879
B10=1.42011265
B11=0.96387455
A1=109.79383967
A2=110.69770609
A3=113.44982822
A4=105.84822864
A5=109.40610902
A6=110.76933231
A7=110.89433381
A8=111.47904265
A9=111.17827009
A10=106.73727465
D1=-122.03122827
D2=178.63334665
D3=-119.72477179
D4=-177.12852662
D5=-57.13496055
D6=63.08441639
D7=-63.07717256
D8=127.05891838
D9=-63.45372383
1,2,3,4,5,6,7,8,9,10,11,12,0
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
****
O
D 1 1.00
5.16000000 1.00000000
D 1 1.00
1.29200000 1.00000000
D 1 1.00
0.322500000 1.00000000
F 1 1.00
1.40000000 1.00000000
****
1-chloropropan-2-ol h-gg Lille
MP2/6-311+G(2d,p) CCl, all angles, & CHO
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,5,B6,2,A5,1,D4,0
H,5,B7,2,A6,1,D5,0
H,5,B8,2,A7,1,D6,0
Cl,1,B9,2,A8,5,D7,0
O,2,B10,1,A9,5,D8,0
H,11,B11,2,A10,1,D9,0
Variables:
B1=1.5162
B2=1.0876
B3=1.0889
B4=1.5147
B5=1.0944
B6=1.0886
B7=1.0911
B8=1.0900
B9=1.7884
B10=1.42310697
B11=0.9682623
A1=110.35965539
A2=111.39945087
A3=113.5903505
A4=105.78707005
A5=109.4737911
A6=110.91882408
A7=110.75997314
A8=111.44951877
A9=111.04314331
A10=107.20099438
D1=-122.66962441
D2=178.59733157
D3=-119.83199141
D4=-176.8628909
D5=-56.85474208
D6=63.40164392
D7=-63.46588801
D8=127.15737756
D9=-60.92428101
1,2,3,4,5,6,7,8,9,10,11,12,0
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
****
O
D 1 1.00
5.16000000 1.00000000
D 1 1.00
1.29200000 1.00000000
D 1 1.00
0.322500000 1.00000000
F 1 1.00
1.40000000 1.00000000
****