|
3-Bromobenzotrifluoride |
|
|
|
ID: API-39579 CAS:401-78-5 Supplier:APIchem SMILES:Brc1cc(ccc1)C(F)(F)F ChemMol.com FORMULA: C7H4BrF3
MASS: 225.0059
EXACT MASS: 223.9448468
INTERATOMIC DISTANCES
Br 1 F 2 F 3 F 4 C 5 C 6
------------------------------------------------------------------
Br 1 0.0000
F 2 4.3589 0.0000
F 3 4.0576 1.4142 0.0000
F 4 3.0880 1.4142 2.0000 0.0000
C 5 2.6457 2.0000 1.4142 1.4142 0.0000
C 6 1.7320 2.6457 2.3942 1.5060 1.0000 0.0000
C 7 3.0000 2.6458 1.5060 2.3942 1.0001 1.7321
C 8 3.4641 1.0000 1.0000 1.0000 1.0000 1.7320
C 9 1.0000 3.6055 3.1196 2.5036 1.7320 1.0000
C 10 2.6458 3.6056 2.5036 3.1197 1.7321 2.0000
C 11 1.7320 4.0000 3.1623 3.1623 2.0000 1.7320
H 12 1.8397 2.6008 2.6814 1.2564 1.4157 0.6200
H 13 3.6200 2.6009 1.2564 2.6815 1.4158 2.2901
H 14 3.1408 4.0601 2.8388 3.6974 2.2901 2.6200
H 15 1.8396 4.6200 3.7556 3.7556 2.6200 2.2901
C 7 C 8 C 9 C 10 C 11 H 12
------------------------------------------------------------------
C 7 0.0000
C 8 1.7321 0.0000
C 9 2.0000 2.6457 0.0000
C 10 1.0000 2.6458 1.7321 0.0000
C 11 1.7321 3.0000 1.0000 1.0001 0.0000
H 12 2.2901 1.8396 1.4158 2.6200 2.2900 0.0000
H 13 0.6200 1.8397 2.6200 1.4158 2.2901 2.8059
H 14 1.4158 3.1408 2.2901 0.6200 1.4158 3.2400
H 15 2.2901 3.6200 1.4158 1.4158 0.6200 2.8059
H 13 H 14 H 15
---------------------------------
H 13 0.0000
H 14 1.6200 0.0000
H 15 2.8059 1.6200 0.0000
ATOMIC CHARGES
Br 1 -0.0502790073
F 2 -0.1659022196
F 3 -0.1659022196
F 4 -0.1659022196
C 5 0.0558521111
C 6 -0.0361235692
C 7 -0.0500530201
C 8 0.4174537139
C 9 0.0184109324
C 10 -0.0601853627
C 11 -0.0477345876
H 12 0.0634028919
H 13 0.0623047869
H 14 0.0618024731
H 15 0.0628552963
BOND ANGLES
7 5 6 Car Car Car 120.001
5 6 9 Car Car Car 120.001
5 6 12 Car Car HC 119.998
8 5 6 C3 Car Car 120.001
5 6 9 Car Car Car 120.001
5 6 12 Car Car HC 119.998
6 5 7 Car Car Car 120.001
5 7 10 Car Car Car 119.998
5 7 13 Car Car HC 120.000
8 5 7 C3 Car Car 119.998
5 7 10 Car Car Car 119.998
5 7 13 Car Car HC 120.000
6 5 8 Car Car C3 120.001
7 5 8 Car Car C3 119.998
12 6 9 HC Car Car 120.002
6 9 11 Car Car Car 120.001
9 6 12 Car Car HC 120.002
13 7 10 HC Car Car 120.002
7 10 11 Car Car Car 119.998
7 10 14 Car Car HC 120.002
10 7 13 Car Car HC 120.002
14 10 11 HC Car Car 120.000
10 11 15 Car Car HC 119.998
11 10 14 Car Car HC 120.000
TORSION ANGLES
7 5 6 9 0.026
7 5 6 12 179.974
8 5 6 9 179.974
8 5 6 12 0.026
6 5 7 10 0.026
6 5 7 13 179.974
8 5 7 10 179.974
8 5 7 13 0.026
6 5 8 2 180.000
6 5 8 3 179.974
6 5 8 4 0.026
7 5 8 2 180.000
7 5 8 3 0.026
7 5 8 4 179.974
5 6 9 1 179.974
5 6 9 11 0.026
12 6 9 1 0.026
12 6 9 11 179.974
5 7 10 11 0.026
5 7 10 14 179.974
13 7 10 11 179.974
13 7 10 14 0.026
1 9 11 10 179.974
1 9 11 15 0.026
6 9 11 10 0.026
6 9 11 15 179.974
7 10 11 9 0.026
7 10 11 15 179.974
14 10 11 9 179.974
14 10 11 15 0.026
|