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cis-Cyclooctene |
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ID: API-42882 CAS:931-88-4 Supplier:APIchem SMILES:C1CCCC=CCC1 ChemMol.com FORMULA: C8H14
MASS: 110.1968
EXACT MASS: 110.1095504
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 1.0000 0.0000
C 3 1.0000 1.8478 0.0000
C 4 1.8478 1.0000 2.4142 0.0000
C 5 1.8478 2.4142 1.0000 2.6131 0.0000
C 6 2.4142 1.8478 2.6131 1.0000 2.4142 0.0000
C 7 2.6131 2.4142 2.4142 1.8478 1.8478 1.0000
C 8 2.4142 2.6131 1.8478 2.4142 1.0000 1.8478
H 9 1.5679 0.6200 2.4637 1.0312 3.0173 2.0243
H 10 1.0312 0.6200 2.0243 1.5679 2.7766 2.4638
H 11 0.6200 1.0312 1.5679 2.0243 2.4638 2.7766
H 12 0.6200 1.5679 1.0312 2.4637 2.0243 3.0173
H 13 1.0312 2.0243 0.6200 2.7766 1.5679 3.1278
H 14 1.5679 2.4638 0.6200 3.0174 1.0312 3.1279
H 15 2.4638 1.5679 3.0174 0.6200 3.1279 1.0312
H 16 2.0243 1.0312 2.7766 0.6200 3.1278 1.5679
H 17 2.0243 2.7766 1.0312 3.1279 0.6200 3.0174
H 18 2.4637 3.0173 1.5679 3.1278 0.6200 2.7766
H 19 3.0173 2.4637 3.1278 1.5679 2.7766 0.6200
H 20 2.7766 2.0243 3.1279 1.0312 3.0174 0.6200
H 21 3.2331 2.9964 2.9964 2.3278 2.3278 1.3634
H 22 2.9964 3.2331 2.3278 2.9964 1.3634 2.3278
C 7 C 8 H 9 H 10 H 11 H 12
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C 7 0.0000
C 8 1.0000 0.0000
H 9 2.7766 3.1278 0.0000
H 10 3.0174 3.1279 0.7549 0.0000
H 11 3.1279 3.0174 1.4064 0.6790 0.0000
H 12 3.1278 2.7766 2.0738 1.4064 0.7549 0.0000
H 13 3.0173 2.4637 2.5988 2.0096 1.4065 0.6791
H 14 2.7766 2.0243 3.0771 2.5988 2.0739 1.4065
H 15 2.0243 2.7766 1.4065 2.0739 2.5988 3.0771
H 16 2.4637 3.0173 0.6791 1.4065 2.0096 2.5988
H 17 2.4638 1.5679 3.3954 3.0342 2.5988 2.0096
H 18 2.0243 1.0312 3.6119 3.3954 3.0771 2.5988
H 19 1.0312 2.0243 2.5988 3.0771 3.3954 3.6119
H 20 1.5679 2.4638 2.0096 2.5988 3.0342 3.3954
H 21 0.6200 1.3635 3.3106 3.6079 3.7441 3.7441
H 22 1.3635 0.6200 3.7441 3.7441 3.6079 3.3106
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 0.7549 0.0000
H 15 3.3955 3.6120 0.0000
H 16 3.0342 3.3955 0.7549 0.0000
H 17 1.4064 0.6790 3.6753 3.5969 0.0000
H 18 2.0738 1.4064 3.5969 3.6752 0.7549 0.0000
H 19 3.6752 3.5969 1.4064 2.0738 3.3955 3.0342
H 20 3.5969 3.6753 0.6790 1.4064 3.6120 3.3955
H 21 3.6079 3.3106 2.3736 2.9227 2.9229 2.3737
H 22 2.9227 2.3736 3.3106 3.6079 1.7936 1.0771
H 19 H 20 H 21 H 22
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H 19 0.0000
H 20 0.7549 0.0000
H 21 1.0771 1.7936 0.0000
H 22 2.3737 2.9229 1.4746 0.0000
ATOMIC CHARGES
C 1 -0.0527700460
C 2 -0.0527700460
C 3 -0.0496159934
C 4 -0.0496159934
C 5 -0.0347606550
C 6 -0.0347606550
C 7 -0.0879316590
C 8 -0.0879316590
H 9 0.0265376533
H 10 0.0265376533
H 11 0.0265376533
H 12 0.0265376533
H 13 0.0268217779
H 14 0.0268217779
H 15 0.0268217779
H 16 0.0268217779
H 17 0.0307319297
H 18 0.0307319297
H 19 0.0307319297
H 20 0.0307319297
H 21 0.0568956315
H 22 0.0568956315
BOND ANGLES
3 1 2 C3 C3 C3 135.000
1 2 4 C3 C3 C3 135.000
1 2 9 C3 C3 HC 149.998
1 2 10 C3 C3 HC 74.998
11 1 2 HC C3 C3 74.998
1 2 4 C3 C3 C3 135.000
1 2 9 C3 C3 HC 149.998
1 2 10 C3 C3 HC 74.998
12 1 2 HC C3 C3 149.998
1 2 4 C3 C3 C3 135.000
1 2 9 C3 C3 HC 149.998
1 2 10 C3 C3 HC 74.998
2 1 3 C3 C3 C3 135.000
1 3 5 C3 C3 C3 135.000
1 3 13 C3 C3 HC 75.002
1 3 14 C3 C3 HC 150.002
11 1 3 HC C3 C3 150.002
1 3 5 C3 C3 C3 135.000
1 3 13 C3 C3 HC 75.002
1 3 14 C3 C3 HC 150.002
12 1 3 HC C3 C3 75.002
1 3 5 C3 C3 C3 135.000
1 3 13 C3 C3 HC 75.002
1 3 14 C3 C3 HC 150.002
2 1 11 C3 C3 HC 74.998
3 1 11 C3 C3 HC 150.002
12 1 11 HC C3 HC 75.001
2 1 12 C3 C3 HC 149.998
3 1 12 C3 C3 HC 75.002
11 1 12 HC C3 HC 75.001
9 2 4 HC C3 C3 75.002
2 4 6 C3 C3 C3 135.000
2 4 15 C3 C3 HC 150.002
2 4 16 C3 C3 HC 75.002
10 2 4 HC C3 C3 150.002
2 4 6 C3 C3 C3 135.000
2 4 15 C3 C3 HC 150.002
2 4 16 C3 C3 HC 75.002
4 2 9 C3 C3 HC 75.002
10 2 9 HC C3 HC 75.001
4 2 10 C3 C3 HC 150.002
9 2 10 HC C3 HC 75.001
13 3 5 HC C3 C3 149.998
3 5 8 C3 C3 C2 135.000
3 5 17 C3 C3 HC 74.998
3 5 18 C3 C3 HC 149.998
14 3 5 HC C3 C3 74.998
3 5 8 C3 C3 C2 135.000
3 5 17 C3 C3 HC 74.998
3 5 18 C3 C3 HC 149.998
5 3 13 C3 C3 HC 149.998
14 3 13 HC C3 HC 75.001
5 3 14 C3 C3 HC 74.998
13 3 14 HC C3 HC 75.001
15 4 6 HC C3 C3 74.998
4 6 7 C3 C3 C2 135.000
4 6 19 C3 C3 HC 149.998
4 6 20 C3 C3 HC 74.998
16 4 6 HC C3 C3 149.998
4 6 7 C3 C3 C2 135.000
4 6 19 C3 C3 HC 149.998
4 6 20 C3 C3 HC 74.998
6 4 15 C3 C3 HC 74.998
16 4 15 HC C3 HC 75.001
6 4 16 C3 C3 HC 149.998
15 4 16 HC C3 HC 75.001
17 5 8 HC C3 C2 150.002
5 8 22 C3 C2 HC 112.497
18 5 8 HC C3 C2 75.002
5 8 22 C3 C2 HC 112.497
8 5 17 C2 C3 HC 150.002
18 5 17 HC C3 HC 75.001
8 5 18 C2 C3 HC 75.002
17 5 18 HC C3 HC 75.001
19 6 7 HC C3 C2 75.002
6 7 8 C3 C2 C2 135.000
6 7 21 C3 C2 HC 112.497
20 6 7 HC C3 C2 150.002
6 7 8 C3 C2 C2 135.000
6 7 21 C3 C2 HC 112.497
7 6 19 C2 C3 HC 75.002
20 6 19 HC C3 HC 75.001
7 6 20 C2 C3 HC 150.002
19 6 20 HC C3 HC 75.001
21 7 8 HC C2 C2 112.503
7 8 22 C2 C2 HC 112.503
8 7 21 C2 C2 HC 112.503
TORSION ANGLES
3 1 2 4 0.026
3 1 2 9 179.974
3 1 2 10 179.974
11 1 2 4 179.974
11 1 2 9 0.026
11 1 2 10 0.026
12 1 2 4 179.974
12 1 2 9 0.026
12 1 2 10 0.026
2 1 3 5 0.026
2 1 3 13 179.974
2 1 3 14 179.974
11 1 3 5 179.974
11 1 3 13 0.026
11 1 3 14 0.026
12 1 3 5 179.974
12 1 3 13 0.026
12 1 3 14 0.026
1 2 4 6 0.026
1 2 4 15 179.974
1 2 4 16 179.974
9 2 4 6 179.974
9 2 4 15 0.026
9 2 4 16 0.026
10 2 4 6 179.974
10 2 4 15 0.026
10 2 4 16 0.026
1 3 5 8 0.026
1 3 5 17 179.974
1 3 5 18 179.974
13 3 5 8 179.974
13 3 5 17 0.026
13 3 5 18 0.026
14 3 5 8 179.974
14 3 5 17 0.026
14 3 5 18 0.026
2 4 6 7 0.026
2 4 6 19 179.974
2 4 6 20 179.974
15 4 6 7 179.974
15 4 6 19 0.026
15 4 6 20 0.026
16 4 6 7 179.974
16 4 6 19 0.026
16 4 6 20 0.026
3 5 8 7 0.026
3 5 8 22 179.974
17 5 8 7 179.974
17 5 8 22 0.026
18 5 8 7 179.974
18 5 8 22 0.026
4 6 7 8 0.026
4 6 7 21 179.974
19 6 7 8 179.974
19 6 7 21 0.026
20 6 7 8 179.974
20 6 7 21 0.026
6 7 8 5 0.026
6 7 8 22 179.974
21 7 8 5 179.974
21 7 8 22 0.026
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