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2-Ethoxypropene |
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ID: API-42827 CAS:926-66-9 Supplier:APIchem SMILES:O(CC)C(=C)C ChemMol.com FORMULA: C5H10O
MASS: 86.1323
EXACT MASS: 86.0731649
INTERATOMIC DISTANCES
O 1 C 2 C 3 C 4 C 5 C 6
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O 1 0.0000
C 2 1.0001 0.0000
C 3 1.7321 1.0000 0.0000
C 4 1.0000 1.7321 2.6458 0.0000
C 5 1.7320 2.6458 3.4641 1.0000 0.0000
C 6 1.7320 2.0000 3.0000 1.0000 1.7320 0.0000
H 7 1.0812 0.6199 1.5967 1.4156 2.4060 1.4333
H 8 1.5968 0.6199 1.0812 2.1829 3.1512 2.1944
H 9 2.1115 1.1766 0.6200 2.9083 3.8121 3.0634
H 10 2.2901 1.6199 0.6200 3.2380 4.0130 3.6200
H 11 1.5201 1.1766 0.6200 2.5121 3.1995 3.0634
H 12 1.5200 2.5121 3.1995 1.1766 0.6200 2.1114
H 13 2.2900 3.2380 4.0130 1.6199 0.6200 2.2900
H 14 2.1114 2.9083 3.8121 1.1766 0.6200 1.5200
H 15 2.2900 2.6200 3.6200 1.4158 1.8397 0.6200
H 16 1.8397 1.7732 2.7430 1.4158 2.2901 0.6201
H 7 H 8 H 9 H 10 H 11 H 12
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H 7 0.0000
H 8 0.7970 0.0000
H 9 1.6343 0.8924 0.0000
H 10 2.2127 1.6309 0.8768 0.0000
H 11 1.7879 1.5200 1.2399 0.8768 0.0000
H 12 2.4199 3.0828 3.6267 3.6980 2.8441 0.0000
H 13 3.0231 3.7599 4.3934 4.5379 3.6980 0.8768
H 14 2.5475 3.3355 4.0841 4.3934 3.6267 1.2399
H 15 2.0485 2.7952 3.6727 4.2400 3.6727 2.3470
H 16 1.1541 1.7992 2.6913 3.3532 2.9282 2.5889
H 13 H 14 H 15 H 16
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H 13 0.0000
H 14 0.8768 0.0000
H 15 2.2901 1.4245 0.0000
H 16 2.8736 2.1343 1.0739 0.0000
ATOMIC CHARGES
O 1 -0.4973479142
C 2 0.0862723552
C 3 -0.0307001537
C 4 0.0875703020
C 5 -0.0075286211
C 6 -0.0612773511
H 7 0.0693349279
H 8 0.0693349279
H 9 0.0262255932
H 10 0.0262255932
H 11 0.0262255932
H 12 0.0307298780
H 13 0.0307298780
H 14 0.0307298780
H 15 0.0567375567
H 16 0.0567375567
BOND ANGLES
4 1 2 C2 O2 C3 120.001
1 2 3 O2 C3 C3 120.001
1 2 7 O2 C3 HC 79.997
1 2 8 O2 C3 HC 159.999
2 1 4 C3 O2 C2 120.001
1 4 5 O2 C2 C3 119.999
1 4 6 O2 C2 C2 120.001
7 2 3 HC C3 C3 160.002
2 3 9 C3 C3 HC 90.001
2 3 10 C3 C3 HC 179.974
2 3 11 C3 C3 HC 89.999
8 2 3 HC C3 C3 80.000
2 3 9 C3 C3 HC 90.001
2 3 10 C3 C3 HC 179.974
2 3 11 C3 C3 HC 89.999
3 2 7 C3 C3 HC 160.002
8 2 7 HC C3 HC 80.002
3 2 8 C3 C3 HC 80.000
7 2 8 HC C3 HC 80.002
10 3 9 HC C3 HC 90.000
11 3 9 HC C3 HC 179.974
9 3 10 HC C3 HC 90.000
11 3 10 HC C3 HC 90.000
9 3 11 HC C3 HC 179.974
10 3 11 HC C3 HC 90.000
6 4 5 C2 C2 C3 120.001
4 5 12 C2 C3 HC 89.999
4 5 13 C2 C3 HC 179.974
4 5 14 C2 C3 HC 90.001
5 4 6 C3 C2 C2 120.001
4 6 15 C2 C2 HC 120.002
4 6 16 C2 C2 HC 119.997
13 5 12 HC C3 HC 90.000
14 5 12 HC C3 HC 179.974
12 5 13 HC C3 HC 90.000
14 5 13 HC C3 HC 90.000
12 5 14 HC C3 HC 179.974
13 5 14 HC C3 HC 90.000
16 6 15 HC C2 HC 120.001
15 6 16 HC C2 HC 120.001
TORSION ANGLES
4 1 2 3 179.974
4 1 2 7 0.026
4 1 2 8 0.026
2 1 4 5 179.974
2 1 4 6 0.026
1 2 3 9 179.974
1 2 3 10 0.026
1 2 3 11 0.026
7 2 3 9 0.026
7 2 3 10 179.974
7 2 3 11 179.974
8 2 3 9 0.026
8 2 3 10 179.974
8 2 3 11 179.974
1 4 5 12 0.026
1 4 5 13 0.026
1 4 5 14 179.974
6 4 5 12 179.974
6 4 5 13 179.974
6 4 5 14 0.026
1 4 6 15 179.974
1 4 6 16 0.026
5 4 6 15 0.026
5 4 6 16 179.974
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