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1,1,3-Trichloroacetone |
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ID: API-42799 CAS:921-03-9 Supplier:APIchem SMILES:ClC(Cl)C(=O)CCl ChemMol.com FORMULA: C3H3Cl3O
MASS: 161.4143
EXACT MASS: 159.9249478
INTERATOMIC DISTANCES
Cl 1 Cl 2 Cl 3 O 4 C 5 C 6
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Cl 1 0.0000
Cl 2 1.7320 0.0000
Cl 3 3.4641 3.0000 0.0000
O 4 2.0000 2.6458 2.0000 0.0000
C 5 1.7321 1.7321 1.7320 1.0000 0.0000
C 6 1.0000 1.0000 2.6458 1.7321 1.0001 0.0000
C 7 2.6458 2.0000 1.0000 1.7320 1.0000 1.7321
H 8 0.8743 1.6200 2.6009 1.2347 0.8744 0.6200
H 9 2.4059 1.4332 1.5968 2.0295 1.0812 1.4155
H 10 3.1512 2.1944 1.0812 2.3450 1.5967 2.1829
C 7 H 8 H 9 H 10
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C 7 0.0000
H 8 1.8397 0.0000
H 9 0.6200 1.7254 0.0000
H 10 0.6199 2.3955 0.7971 0.0000
ATOMIC CHARGES
Cl 1 -0.0962847384
Cl 2 -0.0962847384
Cl 3 -0.1172732553
O 4 -0.2932995407
C 5 0.1800343779
C 6 0.1663850534
C 7 0.0835717412
H 8 0.0714376321
H 9 0.0508567341
H 10 0.0508567341
BOND ANGLES
7 5 6 C3 C2 C3 120.001
5 6 8 C2 C3 HC 60.002
6 5 7 C3 C2 C3 120.001
5 7 9 C2 C3 HC 79.993
5 7 10 C2 C3 HC 160.002
10 7 9 HC C3 HC 80.009
9 7 10 HC C3 HC 80.009
TORSION ANGLES
4 5 6 1 0.026
4 5 6 2 179.974
4 5 6 8 0.026
7 5 6 1 179.974
7 5 6 2 0.026
7 5 6 8 179.974
4 5 7 3 0.026
4 5 7 9 179.974
4 5 7 10 179.974
6 5 7 3 179.974
6 5 7 9 0.026
6 5 7 10 0.026
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