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cis-Cyclohexane-1,4-diol |
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ID: API-42880 CAS:931-71-5 Supplier:APIchem SMILES:OC1CCC(O)CC1 ChemMol.com FORMULA: C6H12O2
MASS: 116.1583
EXACT MASS: 116.0837296
INTERATOMIC DISTANCES
O 1 O 2 C 3 C 4 C 5 C 6
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O 1 0.0000
O 2 4.0000 0.0000
C 3 1.0000 3.0000 0.0000
C 4 3.0000 1.0000 2.0000 0.0000
C 5 1.7320 2.6457 1.0000 1.7320 0.0000
C 6 1.7320 2.6457 1.0000 1.7320 1.7320 0.0000
C 7 2.6457 1.7320 1.7320 1.0000 1.0000 2.0000
C 8 2.6457 1.7320 1.7320 1.0000 2.0000 1.0000
H 9 3.3533 0.8743 2.3716 0.6201 2.2901 1.8397
H 10 0.8743 3.3533 0.6201 2.3716 1.6200 0.8743
H 11 1.4155 3.2657 1.0812 2.3451 0.6200 2.0294
H 12 2.1829 2.8113 1.5968 2.0295 0.6200 2.3451
H 13 2.1829 2.8113 1.5968 2.0295 2.3451 0.6200
H 14 1.4156 3.2657 1.0813 2.3451 2.0295 0.6200
H 15 2.8113 2.1829 2.0295 1.5968 1.0812 2.5068
H 16 3.2657 1.4155 2.3451 1.0812 1.5967 2.5067
H 17 3.2657 1.4156 2.3451 1.0813 2.5068 1.5967
H 18 2.8113 2.1829 2.0295 1.5968 2.5068 1.0812
H 19 0.6201 4.3433 1.4158 3.3533 2.2901 1.8397
H 20 4.3433 0.6200 3.3533 1.4158 2.8292 3.1407
C 7 C 8 H 9 H 10 H 11 H 12
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C 7 0.0000
C 8 1.7320 0.0000
H 9 1.6200 0.8743 0.0000
H 10 2.2901 1.8397 2.6200 0.0000
H 11 1.5967 2.5067 2.8867 1.6309 0.0000
H 12 1.0812 2.5068 2.6367 2.2129 0.7971 0.0000
H 13 2.5068 1.0812 1.9444 1.3134 2.6462 2.9532
H 14 2.5068 1.5967 2.4530 0.5869 2.1561 2.6463
H 15 0.6200 2.3451 2.2129 2.6367 1.5278 0.7846
H 16 0.6200 2.0294 1.6309 2.8867 2.1652 1.5278
H 17 2.0295 0.6200 0.5869 2.4530 3.0556 2.9499
H 18 2.3451 0.6200 1.3134 1.9444 2.9498 3.0556
H 19 3.1408 2.8292 3.6200 1.0000 2.0285 2.7807
H 20 1.8397 2.2900 1.4674 3.7759 3.4355 2.8610
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 0.7971 0.0000
H 15 3.0556 2.9499 0.0000
H 16 2.9498 3.0556 0.7971 0.0000
H 17 1.5278 2.1652 2.6463 2.1561 0.0000
H 18 0.7846 1.5278 2.9532 2.6462 0.7971 0.0000
H 19 2.1355 1.3414 3.3700 3.7574 3.4355 2.8610
H 20 3.3700 3.7574 2.1356 1.3414 2.0285 2.7806
H 19 H 20
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H 19 0.0000
H 20 4.7432 0.0000
ATOMIC CHARGES
O 1 -0.3917840329
O 2 -0.3917840329
C 3 0.0554184097
C 4 0.0554184097
C 5 -0.0245236513
C 6 -0.0245236513
C 7 -0.0245236513
C 8 -0.0245236513
H 9 0.0593070787
H 10 0.0593070787
H 11 0.0290824335
H 12 0.0290824335
H 13 0.0290824335
H 14 0.0290824335
H 15 0.0290824335
H 16 0.0290824335
H 17 0.0290824335
H 18 0.0290824335
H 19 0.2097761132
H 20 0.2097761132
BOND ANGLES
19 1 3 HO O3 C3 119.997
1 3 5 O3 C3 C3 120.001
1 3 6 O3 C3 C3 120.001
1 3 10 O3 C3 HC 60.003
3 1 19 C3 O3 HO 119.997
20 2 4 HO O3 C3 120.002
2 4 7 O3 C3 C3 120.001
2 4 8 O3 C3 C3 120.001
2 4 9 O3 C3 HC 60.003
4 2 20 C3 O3 HO 120.002
6 3 5 C3 C3 C3 119.999
3 5 7 C3 C3 C3 120.001
3 5 11 C3 C3 HC 79.995
3 5 12 C3 C3 HC 160.002
10 3 5 HC C3 C3 179.974
3 5 7 C3 C3 C3 120.001
3 5 11 C3 C3 HC 79.995
3 5 12 C3 C3 HC 160.002
5 3 6 C3 C3 C3 119.999
3 6 8 C3 C3 C3 120.001
3 6 13 C3 C3 HC 160.002
3 6 14 C3 C3 HC 80.004
10 3 6 HC C3 C3 59.998
3 6 8 C3 C3 C3 120.001
3 6 13 C3 C3 HC 160.002
3 6 14 C3 C3 HC 80.004
5 3 10 C3 C3 HC 179.974
6 3 10 C3 C3 HC 59.998
8 4 7 C3 C3 C3 119.999
4 7 15 C3 C3 HC 160.002
4 7 16 C3 C3 HC 79.995
9 4 7 HC C3 C3 179.974
4 7 15 C3 C3 HC 160.002
4 7 16 C3 C3 HC 79.995
7 4 8 C3 C3 C3 119.999
4 8 17 C3 C3 HC 80.004
4 8 18 C3 C3 HC 160.002
9 4 8 HC C3 C3 59.998
4 8 17 C3 C3 HC 80.004
4 8 18 C3 C3 HC 160.002
7 4 9 C3 C3 HC 179.974
8 4 9 C3 C3 HC 59.998
11 5 7 HC C3 C3 160.004
5 7 15 C3 C3 HC 79.997
5 7 16 C3 C3 HC 160.004
12 5 7 HC C3 C3 79.997
5 7 15 C3 C3 HC 79.997
5 7 16 C3 C3 HC 160.004
7 5 11 C3 C3 HC 160.004
12 5 11 HC C3 HC 80.007
7 5 12 C3 C3 HC 79.997
11 5 12 HC C3 HC 80.007
13 6 8 HC C3 C3 79.997
6 8 17 C3 C3 HC 159.996
6 8 18 C3 C3 HC 79.997
14 6 8 HC C3 C3 159.996
6 8 17 C3 C3 HC 159.996
6 8 18 C3 C3 HC 79.997
8 6 13 C3 C3 HC 79.997
14 6 13 HC C3 HC 79.999
8 6 14 C3 C3 HC 159.996
13 6 14 HC C3 HC 79.999
16 7 15 HC C3 HC 80.007
15 7 16 HC C3 HC 80.007
18 8 17 HC C3 HC 79.999
17 8 18 HC C3 HC 79.999
TORSION ANGLES
19 1 3 5 179.974
19 1 3 6 0.026
19 1 3 10 0.026
20 2 4 7 0.026
20 2 4 8 179.974
20 2 4 9 179.974
1 3 5 7 179.974
1 3 5 11 0.026
1 3 5 12 0.026
6 3 5 7 0.026
6 3 5 11 179.974
6 3 5 12 179.974
10 3 5 7 0.026
10 3 5 11 179.974
10 3 5 12 179.974
1 3 6 8 179.974
1 3 6 13 0.026
1 3 6 14 0.026
5 3 6 8 0.026
5 3 6 13 179.974
5 3 6 14 179.974
10 3 6 8 179.974
10 3 6 13 0.026
10 3 6 14 0.026
2 4 7 5 179.974
2 4 7 15 0.026
2 4 7 16 0.026
8 4 7 5 0.026
8 4 7 15 179.974
8 4 7 16 179.974
9 4 7 5 0.026
9 4 7 15 179.974
9 4 7 16 179.974
2 4 8 6 179.974
2 4 8 17 0.026
2 4 8 18 0.026
7 4 8 6 0.026
7 4 8 17 179.974
7 4 8 18 179.974
9 4 8 6 179.974
9 4 8 17 0.026
9 4 8 18 0.026
3 5 7 4 0.026
3 5 7 15 179.974
3 5 7 16 179.974
11 5 7 4 179.974
11 5 7 15 0.026
11 5 7 16 0.026
12 5 7 4 179.974
12 5 7 15 0.026
12 5 7 16 0.026
3 6 8 4 0.026
3 6 8 17 179.974
3 6 8 18 179.974
13 6 8 4 179.974
13 6 8 17 0.026
13 6 8 18 0.026
14 6 8 4 179.974
14 6 8 17 0.026
14 6 8 18 0.026
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