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1-Chlorobicyclo[1.1.1.]pentane Structure
of Cox and Harmony 1970, with
CH = 1.001 x ropt, ropt = MP2/6-31G(d,p) opt
Cl
C 1 B1
C 2 B2
1 A1
C 2 B3
1 A2 3 D1
C 2 B4
1 A3 3 D2
C 3 B5
2 A4 1 D3
H 6 B6
3 A5
2 D4
H 3 B7
2 A6 1 D5
H 3 B8
2 A7
1 D6
H 4 B9
2 A8 1 D7
H 4 B10
2 A9 1 D8
H 5 B11
2 A10 1 D9
H 5 B12
2 A11 1 D10
B1
1.761
B2
1.536
B3
1.536
B4
1.536
B5
1.556
B6
1.087
B7
1.090
B8
1.090
B9
1.090
B10 1.090
B11 1.090
B12 1.090
A1
126.23910262
A2
126.23910262
A3
126.23910262
A4
73.47130387
A5
127.23220126
A6
116.04192971
A7
116.04192971
A8
116.04192971
A9
116.04192971
A10
116.04192971
A11
116.04192971
D1
-120.00000000
D2
120.00000000
D3
180.00000000
D4
180.00000000
D5
-68.09498971
D6
68.09498971
D7
-68.09498971
D8
68.09498971
D9
-68.09498971
D10
68.09498971
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![](C5H7Cl_2.jpg)
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1-Chlorobicyclo[1.1.1.]pentane
~re MP2/aug-cc-pVTZ(G03)
Cl
C 1 B1
C 2 B2
1 A1
C 2 B3
1 A2 3
D1 0
C 2 B4
1 A3 3
D2 0
C 3 B5
2 A4 4
D3 0
H 6 B6
3 A5 2
D4 0
H 3 B7
2 A6 1
D5 0
H 3 B8
2 A7 1
D6 0
H 4 B9
2 A8 1
D7 0
H 4 B10 2
A9 1 D8 0
H 5 B11 2
A10 1 D9 0
H 5 B12 2
A11 1 D10 0
B1
1.7581
B2
1.5377
B3
1.5377
B4
1.5377
B5
1.5493
B6
1.08521717
B7
1.08864637
B8
1.08864637
B9
1.08864637
B10
1.08864637
B11
1.08864637
B12
1.08864637
A1
126.18853781
A2
126.18853781
A3
126.18853781
A4
72.95942420
A5
126.77088639
A6
115.93831245
A7
115.93831245
A8
115.93831245
A9
115.93831245
A10
115.93831245
A11
115.93831245
D1
-120.00000000
D2
120.00000000
D3
-44.35759524
D4
180.00000000
D5
-68.17905488
D6
68.17905488
D7
-68.17905488
D8
68.17905488
D9
-68.17905488
D10
68.17905488
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C5H7Cl_zm.html |
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Last modified: 27 Feb 2006 |
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