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Ethoxyethyne |
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ID: API-42836 CAS:927-80-0 Supplier:APIchem SMILES:O(CC)C#C ChemMol.com FORMULA: C4H6O
MASS: 70.0898
EXACT MASS: 70.0418648
INTERATOMIC DISTANCES
O 1 C 2 C 3 C 4 C 5 H 6
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O 1 0.0000
C 2 1.0000 0.0000
C 3 1.7320 1.0000 0.0000
C 4 1.0001 1.7321 2.6458 0.0000
C 5 2.0000 2.6458 3.6055 1.0000 0.0000
H 6 1.0812 0.6200 1.5968 1.4155 2.1996 0.0000
H 7 1.5967 0.6199 1.0812 2.1829 2.9967 0.7971
H 8 2.1114 1.1766 0.6200 2.9083 3.8024 1.6344
H 9 2.2900 1.6199 0.6200 3.2380 4.2100 2.2128
H 10 1.5200 1.1766 0.6200 2.5121 3.5086 1.7880
H 11 2.6200 3.2380 4.2100 1.6199 0.6200 2.7568
H 7 H 8 H 9 H 10 H 11
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H 7 0.0000
H 8 0.8924 0.0000
H 9 1.6309 0.8768 0.0000
H 10 1.5200 1.2399 0.8768 0.0000
H 11 3.5494 4.3798 4.8184 4.1273 0.0000
ATOMIC CHARGES
O 1 -0.2979064312
C 2 0.0617090095
C 3 -0.0402289145
C 4 0.0506073976
C 5 -0.0891528565
H 6 0.0571009546
H 7 0.0571009546
H 8 0.0252149951
H 9 0.0252149951
H 10 0.0252149951
H 11 0.1251249007
BOND ANGLES
4 1 2 C1 O3 C3 120.001
1 2 3 O3 C3 C3 119.999
1 2 6 O3 C3 HC 79.993
1 2 7 O3 C3 HC 160.002
2 1 4 C3 O3 C1 120.001
1 4 5 O3 C1 C1 179.974
6 2 3 HC C3 C3 160.009
2 3 8 C3 C3 HC 90.001
2 3 9 C3 C3 HC 179.974
2 3 10 C3 C3 HC 89.999
7 2 3 HC C3 C3 80.000
2 3 8 C3 C3 HC 90.001
2 3 9 C3 C3 HC 179.974
2 3 10 C3 C3 HC 89.999
3 2 6 C3 C3 HC 160.009
7 2 6 HC C3 HC 80.009
3 2 7 C3 C3 HC 80.000
6 2 7 HC C3 HC 80.009
9 3 8 HC C3 HC 90.000
10 3 8 HC C3 HC 179.974
8 3 9 HC C3 HC 90.000
10 3 9 HC C3 HC 90.000
8 3 10 HC C3 HC 179.974
9 3 10 HC C3 HC 90.000
TORSION ANGLES
4 1 2 3 179.974
4 1 2 6 0.026
4 1 2 7 0.026
2 1 4 5 0.026
1 2 3 8 179.974
1 2 3 9 0.026
1 2 3 10 0.026
6 2 3 8 0.026
6 2 3 9 179.974
6 2 3 10 179.974
7 2 3 8 0.026
7 2 3 9 179.974
7 2 3 10 179.974
1 4 5 11 0.026
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