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2-Chlorophenylacetylene |
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ID: API-42686 CAS:873-31-4 Supplier:APIchem SMILES:C(#C)c1c(cccc1)Cl ChemMol.com FORMULA: C8H5Cl
MASS: 136.5783
EXACT MASS: 136.0079778
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 1.5230 0.0000
C 3 1.5230 3.0461 0.0000
C 4 2.6379 4.0295 1.5230 0.0000
C 5 4.0295 5.4913 2.6379 1.5230 0.0000
C 6 4.5690 6.0921 3.0460 2.6379 1.5230 0.0000
C 7 4.0295 5.4913 2.6379 3.0460 2.6379 1.5230
C 8 2.6379 4.0295 1.5230 2.6379 3.0460 2.6379
Cl 9 3.0460 4.0295 2.6379 1.5230 2.6379 4.0295
C 7 C 8 Cl 9
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C 7 0.0000
C 8 1.5230 0.0000
Cl 9 4.5690 4.0295 0.0000
ATOMIC CHARGES
C 1 -0.0503587220
C 2 -0.0091547257
C 3 0.0531107714
C 4 0.0653021203
C 5 0.0120107622
C 6 0.0009045224
C 7 0.0006794530
C 8 0.0091144674
Cl 9 -0.0816086489
BOND ANGLES
3 1 2 Car C1 C1 179.974
8 3 4 Car Car Car 120.001
3 4 5 Car Car Car 120.001
3 4 9 Car Car Cl 119.999
9 4 5 Cl Car Car 120.000
4 5 6 Car Car Car 120.000
4 3 8 Car Car Car 120.001
5 4 9 Car Car Cl 120.000
2 1 3 C1 C1 Car 179.974
1 3 4 C1 Car Car 119.999
1 3 8 C1 Car Car 120.000
TORSION ANGLES
8 3 4 5 0.026
8 3 4 9 179.974
1 3 4 5 179.974
1 3 4 9 0.026
3 4 5 6 0.026
9 4 5 6 179.974
4 5 6 7 0.026
5 6 7 8 0.026
6 7 8 3 0.026
4 3 8 7 0.026
1 3 8 7 179.974
2 1 3 4 179.974
2 1 3 8 0.026
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