2-chloropropan-1-ol g'-gg Lille
MP2/6-311+G(d,p) CCl, 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,2,B9,1,A8,5,D7,0
O,1,B10,2,A9,5,D8,0
H,11,B11,1,A10,2,D9,0
Variables:
B1=1.5160
B2=1.0954
B3=1.0920
B4=1.5102
B5=1.0911
B6=1.0884
B7=1.0916
B8=1.0876
B9=1.8008
B10=1.41467047
B11=0.96314733
A1=109.35143923
A2=108.2185382
A3=113.53696059
A4=108.4718366
A5=110.7729162
A6=109.16039988
A7=110.47390431
A8=108.35781968
A9=113.0820571
A10=106.62400701
D1=-118.09559957
D2=178.29603927
D3=-123.74334511
D4=178.92801355
D5=-61.38698586
D6=57.97572184
D7=122.11622308
D8=-57.10299952
D9=-62.16584518
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
****
2-chloropropan-1-ol g'-gg Lille
MP2/6-311+G(2d,p) CCl, 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,2,B9,1,A8,5,D7,0
O,1,B10,2,A9,5,D8,0
H,11,B11,1,A10,2,D9,0
Variables:
B1=1.5160
B2=1.0954
B3=1.0920
B4=1.5102
B5=1.0911
B6=1.0884
B7=1.0916
B8=1.0876
B9=1.8022
B10=1.41747657
B11=0.96735278
A1=109.56836332
A2=108.13305909
A3=113.67183625
A4=108.85196747
A5=110.97586294
A6=109.09337563
A7=110.49241634
A8=108.19811892
A9=113.14134181
A10=107.12777002
D1=-117.94325018
D2=177.86898642
D3=-124.55893754
D4=178.71709774
D5=-61.63555856
D6=57.51100005
D7=121.94852226
D8=-57.24943702
D9=-62.64813708
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
****