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1-Chloro-2,5-difluorobenzene |
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ID: API-45592 CAS:2367-91-1 Supplier:APIchem SMILES:Clc1c(F)ccc(F)c1 ChemMol.com FORMULA: C6H3ClF2
MASS: 148.5378
EXACT MASS: 147.9891342
INTERATOMIC DISTANCES
Cl 1 F 2 F 3 C 4 C 5 C 6
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Cl 1 0.0000
F 2 2.0000 0.0000
F 3 3.4641 4.0000 0.0000
C 4 1.0000 1.7320 2.6458 0.0000
C 5 1.7320 1.0000 3.0000 1.0000 0.0000
C 6 1.7321 2.6458 1.7320 1.0001 1.7321 0.0000
C 7 2.6458 3.0000 1.0000 1.7321 2.0000 1.0000
C 8 2.6457 1.7320 2.6458 1.7320 1.0000 2.0000
C 9 3.0000 2.6457 1.7321 2.0000 1.7320 1.7321
H 10 1.8397 3.1408 1.8397 1.4158 2.2901 0.6200
H 11 3.1407 1.8397 3.1408 2.2900 1.4158 2.6200
H 12 3.6200 3.1407 1.8397 2.6200 2.2901 2.2901
C 7 C 8 C 9 H 10 H 11 H 12
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C 7 0.0000
C 8 1.7321 0.0000
C 9 1.0001 1.0000 0.0000
H 10 1.4158 2.6200 2.2901 0.0000
H 11 2.2901 0.6200 1.4157 3.2400 0.0000
H 12 1.4158 1.4158 0.6200 2.8059 1.6199 0.0000
ATOMIC CHARGES
Cl 1 -0.0804846638
F 2 -0.2039591752
F 3 -0.2054394852
C 4 0.0787888213
C 5 0.1417910565
C 6 -0.0053218256
C 7 0.1249586902
C 8 -0.0222872752
C 9 -0.0236501786
H 10 0.0661615941
H 11 0.0647437929
H 12 0.0646986484
BOND ANGLES
6 4 5 Car Car Car 120.001
4 5 8 Car Car Car 120.001
5 4 6 Car Car Car 120.001
4 6 7 Car Car Car 119.998
4 6 10 Car Car HC 120.000
10 6 7 HC Car Car 120.002
6 7 9 Car Car Car 119.998
7 6 10 Car Car HC 120.002
11 8 9 HC Car Car 119.998
8 9 12 Car Car HC 120.001
9 8 11 Car Car HC 119.998
TORSION ANGLES
1 4 5 2 0.026
1 4 5 8 179.974
6 4 5 2 179.974
6 4 5 8 0.026
1 4 6 7 179.974
1 4 6 10 0.026
5 4 6 7 0.026
5 4 6 10 179.974
2 5 8 9 179.974
2 5 8 11 0.026
4 5 8 9 0.026
4 5 8 11 179.974
4 6 7 3 179.974
4 6 7 9 0.026
10 6 7 3 0.026
10 6 7 9 179.974
3 7 9 8 179.974
3 7 9 12 0.026
6 7 9 8 0.026
6 7 9 12 179.974
5 8 9 7 0.026
5 8 9 12 179.974
11 8 9 7 179.974
11 8 9 12 0.026
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