2-Chloropropan-1-ol g-ga 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=1.5128
B2=1.0971
B3=1.0919
B4=1.5100
B5=1.0898
B6=1.0883
B7=1.0914
B8=1.0899
B9=1.7996
B10=1.41388804
B11=0.96318774
A1=109.0279228
A2=108.24038723
A3=112.64042756
A4=108.87311303
A5=110.87682318
A6=109.48543583
A7=110.51877933
A8=108.38357516
A9=113.10074868
A10=106.4982728
D1=118.03964198
D2=-60.34793174
D3=-124.13741935
D4=178.81393461
D5=-61.404781
D6=58.55280147
D7=121.56344686
D8=175.00483632
D9=57.73052885
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-ga 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=1.5128
B2=1.0971
B3=1.0919
B4=1.5100
B5=1.0898
B6=1.0883
B7=1.0914
B8=1.0899
B9=1.8007
B10=1.41590736
B11=0.96731875
A1=109.16053838
A2=108.1595835
A3=112.53301885
A4=109.51501656
A5=111.01864338
A6=109.44536635
A7=110.67054812
A8=108.27513177
A9=113.34226267
A10=107.12752998
D1=117.68891144
D2=-58.75075443
D3=-124.91173416
D4=178.65108237
D5=-61.61829645
D6=58.16215137
D7=121.30049596
D8=176.22195618
D9=59.03429426
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
****