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5-Hexyn-1-ol |
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ID: API-42846 CAS:928-90-5 Supplier:APIchem SMILES:OCCCCC#C ChemMol.com FORMULA: C6H10O
MASS: 98.1430
EXACT MASS: 98.0731649
INTERATOMIC DISTANCES
O 1 C 2 C 3 C 4 C 5 C 6
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O 1 0.0000
C 2 1.7321 0.0000
C 3 2.6458 1.0000 0.0000
C 4 3.4641 1.7320 1.0000 0.0000
C 5 1.0000 1.0001 1.7321 2.6458 0.0000
C 6 4.3589 2.6457 1.7320 1.0000 3.4641 0.0000
C 7 5.2915 3.6055 2.6458 2.0000 4.3590 1.0001
H 8 1.4156 0.6201 1.5968 2.1829 1.0813 3.1512
H 9 2.1829 0.6200 1.0813 1.4156 1.5968 2.4059
H 10 3.1512 1.5967 0.6199 1.0812 2.1829 1.4155
H 11 2.4060 1.0812 0.6199 1.5967 1.4156 2.1828
H 12 1.5968 1.0812 1.4155 2.4059 0.6200 3.1021
H 13 1.0812 1.5968 2.1829 3.1512 0.6199 3.8917
H 14 3.1022 1.4156 1.0813 0.6200 2.4060 1.5967
H 15 3.8917 2.1828 1.5967 0.6200 3.1512 1.0813
H 16 0.6200 2.2901 3.1408 4.0130 1.4157 4.8707
H 17 5.8809 4.2100 3.2380 2.6200 4.9340 1.6200
C 7 H 8 H 9 H 10 H 11 H 12
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C 7 0.0000
H 8 4.1347 0.0000
H 9 3.4020 0.7971 0.0000
H 10 2.1997 2.2064 1.6888 0.0000
H 11 2.9967 1.6889 1.4515 0.7970 0.0000
H 12 3.9317 1.4515 1.6888 1.7320 0.9350 0.0000
H 13 4.7288 1.6888 2.2064 2.5291 1.7321 0.7971
H 14 2.5913 1.7321 0.9350 1.4515 1.6888 2.3121
H 15 1.9885 2.5291 1.7320 1.6888 2.2063 2.9752
H 16 5.7745 2.0285 2.7806 3.5955 2.8161 1.9203
H 17 0.6200 4.7479 4.0205 2.7569 3.5494 4.4810
H 13 H 14 H 15 H 16 H 17
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H 13 0.0000
H 14 2.9753 0.0000
H 15 3.6917 0.7970 0.0000
H 16 1.2045 3.6870 4.4690 0.0000
H 17 5.2763 3.2096 2.5855 6.3492 0.0000
ATOMIC CHARGES
O 1 -0.3950061284
C 2 -0.0288668373
C 3 -0.0401100313
C 4 0.0089560973
C 5 0.0442338578
C 6 -0.1055723505
C 7 -0.1191725755
H 8 0.0287512990
H 9 0.0287512990
H 10 0.0274977413
H 11 0.0274977413
H 12 0.0556962569
H 13 0.0556962569
H 14 0.0397290001
H 15 0.0397290001
H 16 0.2093952356
H 17 0.1227941378
BOND ANGLES
16 1 5 HO O3 C3 119.998
1 5 12 O3 C3 HC 160.009
1 5 13 O3 C3 HC 80.000
5 1 16 C3 O3 HO 119.998
5 2 3 C3 C3 C3 120.001
2 3 4 C3 C3 C3 119.999
2 3 10 C3 C3 HC 160.002
2 3 11 C3 C3 HC 80.000
8 2 3 HC C3 C3 160.003
2 3 4 C3 C3 C3 119.999
2 3 10 C3 C3 HC 160.002
2 3 11 C3 C3 HC 80.000
9 2 3 HC C3 C3 80.006
2 3 4 C3 C3 C3 119.999
2 3 10 C3 C3 HC 160.002
2 3 11 C3 C3 HC 80.000
3 2 5 C3 C3 C3 120.001
2 5 12 C3 C3 HC 79.990
2 5 13 C3 C3 HC 159.999
8 2 5 HC C3 C3 79.996
2 5 12 C3 C3 HC 79.990
2 5 13 C3 C3 HC 159.999
9 2 5 HC C3 C3 159.993
2 5 12 C3 C3 HC 79.990
2 5 13 C3 C3 HC 159.999
3 2 8 C3 C3 HC 160.003
5 2 8 C3 C3 HC 79.996
9 2 8 HC C3 HC 79.997
3 2 9 C3 C3 HC 80.006
5 2 9 C3 C3 HC 159.993
8 2 9 HC C3 HC 79.997
10 3 4 HC C3 C3 80.000
3 4 6 C3 C3 C1 119.999
3 4 14 C3 C3 HC 80.006
3 4 15 C3 C3 HC 159.996
11 3 4 HC C3 C3 160.002
3 4 6 C3 C3 C1 119.999
3 4 14 C3 C3 HC 80.006
3 4 15 C3 C3 HC 159.996
4 3 10 C3 C3 HC 80.000
11 3 10 HC C3 HC 80.002
4 3 11 C3 C3 HC 160.002
10 3 11 HC C3 HC 80.002
14 4 6 HC C3 C1 159.996
4 6 7 C3 C1 C1 179.974
15 4 6 HC C3 C1 80.006
4 6 7 C3 C1 C1 179.974
6 4 14 C1 C3 HC 159.996
15 4 14 HC C3 HC 79.990
6 4 15 C1 C3 HC 80.006
14 4 15 HC C3 HC 79.990
13 5 12 HC C3 HC 80.009
12 5 13 HC C3 HC 80.009
TORSION ANGLES
16 1 5 2 179.974
16 1 5 12 0.026
16 1 5 13 0.026
5 2 3 4 179.974
5 2 3 10 0.026
5 2 3 11 0.026
8 2 3 4 0.026
8 2 3 10 179.974
8 2 3 11 179.974
9 2 3 4 0.026
9 2 3 10 179.974
9 2 3 11 179.974
3 2 5 1 179.974
3 2 5 12 0.026
3 2 5 13 0.026
8 2 5 1 0.026
8 2 5 12 179.974
8 2 5 13 179.974
9 2 5 1 0.026
9 2 5 12 179.974
9 2 5 13 179.974
2 3 4 6 179.974
2 3 4 14 0.026
2 3 4 15 0.026
10 3 4 6 0.026
10 3 4 14 179.974
10 3 4 15 179.974
11 3 4 6 0.026
11 3 4 14 179.974
11 3 4 15 179.974
3 4 6 7 179.974
14 4 6 7 0.026
15 4 6 7 0.026
4 6 7 17 179.974
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