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1,8-Difluoronaphthalene |
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ID: 6864 CAS:30389-93-6 Supplier:SYNCHEM OHG SMILES:c12c(F)cccc2cccc1F FORMULA: C10H6F2
MASS: 164.1514
EXACT MASS: 164.0437566
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 F 5 F 6
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C 1 0.0000
C 2 0.8233 0.0000
C 3 0.8254 1.4250 0.0000
C 4 0.8250 1.4280 1.4316 0.0000
F 5 1.4301 0.8250 1.6481 2.1835 0.0000
F 6 1.4367 1.6493 0.8333 2.1926 1.4251 0.0000
C 7 1.6517 2.4750 1.4321 1.4333 2.9764 2.1940
C 8 1.6466 1.4280 2.4720 1.4250 2.1807 2.9760
C 9 1.4251 2.1746 0.8192 1.6529 2.4673 1.4301
C 10 1.4250 0.8233 2.1777 1.6466 1.4259 2.4725
C 11 1.4321 2.1856 1.6542 0.8305 2.8622 2.4875
C 12 1.4280 1.6500 2.1833 0.8233 2.4750 2.8647
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 2.8583 0.0000
C 9 0.8333 2.9705 0.0000
C 10 2.9738 0.8250 2.8500 0.0000
C 11 0.8254 2.1851 1.4347 2.4771 0.0000
C 12 2.1859 0.8233 2.4762 1.4280 1.4333 0.0000
ATOMIC CHARGES
C 1 0.0549101948
C 2 0.1422419221
C 3 0.1422419221
C 4 0.0043420222
F 5 -0.2040982300
F 6 -0.2040982300
C 7 0.0023063422
C 8 0.0023063422
C 9 0.0297103271
C 10 0.0297103271
C 11 0.0002135300
C 12 0.0002135300
BOND ANGLES
9 7 11 Car Car Car 119.750
7 11 4 Car Car Car 119.897
10 8 12 Car Car Car 120.069
8 12 4 Car Car Car 119.863
11 7 9 Car Car Car 119.750
7 9 3 Car Car Car 120.137
12 8 10 Car Car Car 120.069
8 10 2 Car Car Car 120.069
TORSION ANGLES
5 2 1 3 0.026
5 2 1 4 179.974
10 2 1 3 179.974
10 2 1 4 0.026
6 3 1 2 0.026
6 3 1 4 179.974
9 3 1 2 179.974
9 3 1 4 0.026
11 4 1 2 179.974
11 4 1 3 0.026
12 4 1 2 0.026
12 4 1 3 179.974
9 7 11 4 0.026
10 8 12 4 0.026
7 9 3 1 0.026
7 9 3 6 179.974
8 10 2 1 0.026
8 10 2 5 179.974
7 11 4 1 0.026
7 11 4 12 179.974
8 12 4 1 0.026
8 12 4 11 179.974
11 7 9 3 0.026
12 8 10 2 0.026
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