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Methyl propiolate |
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ID: API-42805 CAS:922-67-8 Supplier:APIchem SMILES:O(C)C(=O)C#C ChemMol.com FORMULA: C4H4O2
MASS: 84.0734
EXACT MASS: 84.0211294
INTERATOMIC DISTANCES
O 1 O 2 C 3 C 4 C 5 C 6
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O 1 0.0000
O 2 1.7320 0.0000
C 3 1.0000 2.0000 0.0000
C 4 1.0000 1.0000 1.7320 0.0000
C 5 1.7321 1.7321 2.6458 1.0001 0.0000
C 6 2.6458 2.6458 3.6055 2.0000 1.0000 0.0000
H 7 1.1766 2.5557 0.6200 2.1114 2.9083 3.8024
H 8 1.6199 2.3715 0.6200 2.2900 3.2380 4.2100
H 9 1.1766 1.4955 0.6200 1.5200 2.5121 3.5086
H 10 3.2380 3.2380 4.2100 2.6200 1.6199 0.6200
H 7 H 8 H 9 H 10
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H 7 0.0000
H 8 0.8768 0.0000
H 9 1.2399 0.8768 0.0000
H 10 4.3798 4.8184 4.1273 0.0000
ATOMIC CHARGES
O 1 -0.4586069755
O 2 -0.2350121297
C 3 0.0826090179
C 4 0.3847402298
C 5 0.0122163036
C 6 -0.1076549577
H 7 0.0661182603
H 8 0.0661182603
H 9 0.0661182603
H 10 0.1233537308
BOND ANGLES
4 1 3 C2 O3 C3 119.999
1 3 7 O3 C3 HC 90.001
1 3 8 O3 C3 HC 179.974
1 3 9 O3 C3 HC 89.999
3 1 4 C3 O3 C2 119.999
1 4 5 O3 C2 C1 120.001
8 3 7 HC C3 HC 90.000
9 3 7 HC C3 HC 179.974
7 3 8 HC C3 HC 90.000
9 3 8 HC C3 HC 90.000
7 3 9 HC C3 HC 179.974
8 3 9 HC C3 HC 90.000
TORSION ANGLES
4 1 3 7 179.974
4 1 3 8 0.026
4 1 3 9 0.026
3 1 4 2 0.026
3 1 4 5 179.974
1 4 5 6 0.026
2 4 5 6 179.974
4 5 6 10 0.026
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