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trans-2-Hexen-1-ol |
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ID: API-42849 CAS:928-95-0 Supplier:APIchem SMILES:OC/C=C/CCC ChemMol.com FORMULA: C6H12O
MASS: 100.1589
EXACT MASS: 100.0888150
INTERATOMIC DISTANCES
O 1 C 2 C 3 C 4 C 5 C 6
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O 1 0.0000
C 2 3.4641 0.0000
C 3 4.3590 1.0001 0.0000
C 4 2.6458 1.0000 1.7321 0.0000
C 5 5.1962 1.7321 1.0000 2.6458 0.0000
C 6 1.7321 1.7320 2.6458 1.0000 3.4641 0.0000
C 7 1.0001 2.6457 3.4641 1.7320 4.3589 1.0000
H 8 3.1022 0.6199 1.5968 1.0812 2.1829 1.4155
H 9 3.8918 0.6200 1.0812 1.5968 1.4155 2.1829
H 10 4.8282 1.5968 0.6199 2.1829 1.0812 3.1512
H 11 4.0507 1.0812 0.6200 1.4155 1.5968 2.4059
H 12 2.8292 1.4158 1.8397 0.6200 2.8292 1.4158
H 13 4.9156 1.5201 1.1766 2.5121 0.6200 3.1995
H 14 5.7415 2.2901 1.6199 3.2380 0.6200 4.0130
H 15 5.5323 2.1115 1.1766 2.9083 0.6200 3.8121
H 16 1.8397 1.8396 2.8292 1.4158 3.5191 0.6200
H 17 1.5968 2.4059 3.1022 1.4155 4.0507 1.0812
H 18 1.0812 3.1512 3.8918 2.1829 4.8282 1.5968
H 19 0.6200 4.0130 4.8708 3.1408 5.7415 2.2901
C 7 H 8 H 9 H 10 H 11 H 12
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C 7 0.0000
H 8 2.4059 0.0000
H 9 3.1512 0.7971 0.0000
H 10 3.8917 2.2063 1.6887 0.0000
H 11 3.1021 1.6887 1.4514 0.7971 0.0000
H 12 1.8396 1.6620 2.0354 2.1355 1.3414 0.0000
H 13 4.1517 1.8217 1.0254 1.5200 1.7880 2.8250
H 14 4.9339 2.6726 1.8777 1.6309 2.2128 3.4457
H 15 4.6402 2.6420 1.9300 0.8924 1.6344 2.9660
H 16 1.4158 1.3414 2.1355 3.3946 2.7169 1.9436
H 17 0.6199 2.3120 2.9752 3.4641 2.6670 1.3414
H 18 0.6200 2.9752 3.6918 4.2612 3.4641 2.1355
H 19 1.4158 3.6870 4.4691 5.3074 4.5177 3.2380
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 0.8768 0.0000
H 15 1.2399 0.8768 0.0000
H 16 3.1552 4.0130 3.9474 0.0000
H 17 3.9245 4.6496 4.2642 1.6620 0.0000
H 18 4.6702 5.4201 5.0577 2.0354 0.7971 0.0000
H 19 5.4888 6.3006 6.0474 2.4522 1.9203 1.2045
H 19
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H 19 0.0000
ATOMIC CHARGES
O 1 -0.3910021068
C 2 -0.0349388412
C 3 -0.0524682042
C 4 -0.0858067335
C 5 -0.0649982548
C 6 -0.0628727233
C 7 0.0623892986
H 8 0.0307243408
H 9 0.0307243408
H 10 0.0265576872
H 11 0.0265576872
H 12 0.0569657314
H 13 0.0229865487
H 14 0.0229865487
H 15 0.0229865487
H 16 0.0591495730
H 17 0.0601179244
H 18 0.0601179244
H 19 0.2098227099
BOND ANGLES
19 1 7 HO O3 C3 120.000
1 7 17 O3 C3 HC 159.999
1 7 18 O3 C3 HC 79.990
7 1 19 C3 O3 HO 120.000
4 2 3 C2 C3 C3 120.001
2 3 5 C3 C3 C3 120.001
2 3 10 C3 C3 HC 159.999
2 3 11 C3 C3 HC 79.990
8 2 3 HC C3 C3 159.999
2 3 5 C3 C3 C3 120.001
2 3 10 C3 C3 HC 159.999
2 3 11 C3 C3 HC 79.990
9 2 3 HC C3 C3 79.990
2 3 5 C3 C3 C3 120.001
2 3 10 C3 C3 HC 159.999
2 3 11 C3 C3 HC 79.990
3 2 4 C3 C3 C2 120.001
2 4 6 C3 C2 C2 119.999
2 4 12 C3 C2 HC 120.001
8 2 4 HC C3 C2 80.000
2 4 6 C3 C2 C2 119.999
2 4 12 C3 C2 HC 120.001
9 2 4 HC C3 C2 160.009
2 4 6 C3 C2 C2 119.999
2 4 12 C3 C2 HC 120.001
3 2 8 C3 C3 HC 159.999
4 2 8 C2 C3 HC 80.000
9 2 8 HC C3 HC 80.009
3 2 9 C3 C3 HC 79.990
4 2 9 C2 C3 HC 160.009
8 2 9 HC C3 HC 80.009
10 3 5 HC C3 C3 80.000
3 5 13 C3 C3 HC 89.999
3 5 14 C3 C3 HC 179.974
3 5 15 C3 C3 HC 90.001
11 3 5 HC C3 C3 160.009
3 5 13 C3 C3 HC 89.999
3 5 14 C3 C3 HC 179.974
3 5 15 C3 C3 HC 90.001
5 3 10 C3 C3 HC 80.000
11 3 10 HC C3 HC 80.009
5 3 11 C3 C3 HC 160.009
10 3 11 HC C3 HC 80.009
12 4 6 HC C2 C2 120.001
4 6 7 C2 C2 C3 119.999
4 6 16 C2 C2 HC 120.001
6 4 12 C2 C2 HC 120.001
14 5 13 HC C3 HC 90.000
15 5 13 HC C3 HC 179.974
13 5 14 HC C3 HC 90.000
15 5 14 HC C3 HC 90.000
13 5 15 HC C3 HC 179.974
14 5 15 HC C3 HC 90.000
16 6 7 HC C2 C3 120.001
6 7 17 C2 C3 HC 80.000
6 7 18 C2 C3 HC 160.009
7 6 16 C3 C2 HC 120.001
18 7 17 HC C3 HC 80.009
17 7 18 HC C3 HC 80.009
TORSION ANGLES
19 1 7 6 179.974
19 1 7 17 0.026
19 1 7 18 0.026
4 2 3 5 179.974
4 2 3 10 0.026
4 2 3 11 0.026
8 2 3 5 0.026
8 2 3 10 179.974
8 2 3 11 179.974
9 2 3 5 0.026
9 2 3 10 179.974
9 2 3 11 179.974
3 2 4 6 179.974
3 2 4 12 0.026
8 2 4 6 0.026
8 2 4 12 179.974
9 2 4 6 0.026
9 2 4 12 179.974
2 3 5 13 0.026
2 3 5 14 0.026
2 3 5 15 179.974
10 3 5 13 179.974
10 3 5 14 179.974
10 3 5 15 0.026
11 3 5 13 179.974
11 3 5 14 179.974
11 3 5 15 0.026
2 4 6 7 179.974
2 4 6 16 0.026
12 4 6 7 0.026
12 4 6 16 179.974
4 6 7 1 179.974
4 6 7 17 0.026
4 6 7 18 0.026
16 6 7 1 0.026
16 6 7 17 179.974
16 6 7 18 179.974
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