1-chloropropan-2-ol m-ga Lille
MP2/6-311+G(d,p) CCl, all angles and CHO
0 1
C
C 1 B1
H 1 B2 2 A1
H 1 B3 2 A2 3 D1
C 2 B4 1 A3 4 D2
H 2 B5 1 A4 5 D3
H 5 B6 2 A5 1 D4
H 5 B7 2 A6 1 D5
H 5 B8 2 A7 1 D6
Cl 1 B9 2 A8 5 D7
O 2 B10 1 A9 5 D8
H 11 B11 2 A10 1 D9
Variables:
B1=1.5125
B2=1.0886
B3=1.0886
B4=1.5110
B5=1.0980
B6=1.0885
B7=1.0902
B8=1.0900
B9=1.7880
B10=1.42014924
B11=0.96389097
A1=110.02876251
A2=110.88493790
A3=110.54473604
A4=108.31043376
A5=109.51376449
A6=110.83172973
A7=110.12144120
A8=110.53589595
A9=111.09535454
A10=106.94154603
D1=122.57375414
D2=59.72446745
D3=-120.41351909
D4=178.57519292
D5=-61.47489876
D6=59.41933352
D7=178.71388883
D8=118.59212629
D9=54.91021708
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 m-ga 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=1.5125
B2=1.0886
B3=1.0886
B4=1.5110
B5=1.0980
B6=1.0885
B7=1.0902
B8=1.0900
B9=1.7874
B10=1.42270591
B11=0.96792092
A1=110.50409584
A2=111.32653732
A3=110.18957751
A4=108.6049315
A5=109.59617259
A6=110.95214168
A7=110.04204289
A8=110.8284446
A9=111.18141282
A10=107.48696004
D1=122.94190273
D2=-62.18564428
D3=-120.49887336
D4=178.97226561
D5=-60.95031984
D6=59.93057739
D7=179.55209543
D8=118.19406724
D9=56.56432924
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
****