|
1,4-Pentadien-3-ol |
|
|
|
ID: API-42804 CAS:922-65-6 Supplier:APIchem SMILES:OC(C=C)C=C ChemMol.com FORMULA: C5H8O
MASS: 84.1164
EXACT MASS: 84.0575149
INTERATOMIC DISTANCES
O 1 C 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
O 1 0.0000
C 2 1.0001 0.0000
C 3 1.7321 1.0000 0.0000
C 4 1.7321 1.0000 1.7320 0.0000
C 5 2.6458 1.7320 1.0000 2.0000 0.0000
C 6 2.0000 1.7321 2.6458 1.0001 3.0000 0.0000
H 7 0.8744 0.6200 0.8743 1.6200 1.8396 2.2901
H 8 1.8397 1.4158 0.6200 2.2901 1.4158 3.1408
H 9 2.2901 1.4158 1.8397 0.6200 1.7732 1.4158
H 10 0.6200 1.4158 2.2901 1.8397 3.1408 1.7732
H 11 3.1408 2.2900 1.4157 2.6199 0.6200 3.6200
H 12 2.8292 1.8396 1.4158 1.7732 0.6200 2.7431
H 13 2.6200 2.2901 3.1408 1.4158 3.3533 0.6200
H 14 1.7732 1.8397 2.8292 1.4158 3.3533 0.6200
H 7 H 8 H 9 H 10 H 11 H 12
------------------------------------------------------------------
H 7 0.0000
H 8 1.0000 0.0000
H 9 2.0033 2.4522 0.0000
H 10 1.4674 2.4522 2.4522 0.0000
H 11 2.2900 1.6199 2.3715 3.6739 0.0000
H 12 2.1301 1.9436 1.3800 3.2380 1.0739 0.0000
H 13 2.8736 3.6739 1.6200 2.3716 3.9665 3.0000
H 14 2.2901 3.2380 1.9436 1.3800 3.9665 3.1864
H 13 H 14
----------------------
H 13 0.0000
H 14 1.0739 0.0000
ATOMIC CHARGES
O 1 -0.3837308248
C 2 0.0910716528
C 3 -0.0591835311
C 4 -0.0591835311
C 5 -0.0999217801
C 6 -0.0999217801
H 7 0.0682075343
H 8 0.0594853061
H 9 0.0594853061
H 10 0.2106403695
H 11 0.0532628196
H 12 0.0532628196
H 13 0.0532628196
H 14 0.0532628196
BOND ANGLES
10 1 2 HO O3 C3 120.000
1 2 3 O3 C3 C2 120.001
1 2 4 O3 C3 C2 119.998
1 2 7 O3 C3 HC 60.002
2 1 10 C3 O3 HO 120.000
4 2 3 C2 C3 C2 120.001
2 3 5 C3 C2 C2 119.999
2 3 8 C3 C2 HC 120.001
7 2 3 HC C3 C2 59.999
2 3 5 C3 C2 C2 119.999
2 3 8 C3 C2 HC 120.001
3 2 4 C2 C3 C2 120.001
2 4 6 C3 C2 C2 119.998
2 4 9 C3 C2 HC 120.002
7 2 4 HC C3 C2 179.974
2 4 6 C3 C2 C2 119.998
2 4 9 C3 C2 HC 120.002
3 2 7 C2 C3 HC 59.999
4 2 7 C2 C3 HC 179.974
8 3 5 HC C2 C2 120.001
3 5 11 C2 C2 HC 119.998
3 5 12 C2 C2 HC 120.001
5 3 8 C2 C2 HC 120.001
9 4 6 HC C2 C2 120.000
4 6 13 C2 C2 HC 119.998
4 6 14 C2 C2 HC 120.000
6 4 9 C2 C2 HC 120.000
12 5 11 HC C2 HC 120.002
11 5 12 HC C2 HC 120.002
14 6 13 HC C2 HC 120.002
13 6 14 HC C2 HC 120.002
TORSION ANGLES
10 1 2 3 179.974
10 1 2 4 0.026
10 1 2 7 179.974
1 2 3 5 179.974
1 2 3 8 0.026
4 2 3 5 0.026
4 2 3 8 179.974
7 2 3 5 179.974
7 2 3 8 0.026
1 2 4 6 0.026
1 2 4 9 179.974
3 2 4 6 179.974
3 2 4 9 0.026
7 2 4 6 180.000
7 2 4 9 180.000
2 3 5 11 179.974
2 3 5 12 0.026
8 3 5 11 0.026
8 3 5 12 179.974
2 4 6 13 179.974
2 4 6 14 0.026
9 4 6 13 0.026
9 4 6 14 179.974
|