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3,3-Dimethylallyl bromide |
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ID: API-42667 CAS:870-63-3 Supplier:APIchem SMILES:BrC/C=C(/C)C ChemMol.com FORMULA: C5H9Br
MASS: 149.0290
EXACT MASS: 147.9887623
INTERATOMIC DISTANCES
Br 1 C 2 C 3 C 4 C 5 C 6
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Br 1 0.0000
C 2 2.6458 0.0000
C 3 1.7321 1.0000 0.0000
C 4 3.4641 1.0000 1.7320 0.0000
C 5 3.0000 1.0000 1.7320 1.7320 0.0000
C 6 1.0000 1.7321 1.0001 2.6458 2.0000 0.0000
H 7 1.8397 1.4158 0.6200 1.8396 2.2901 1.4158
H 8 3.1995 1.1766 1.5200 0.6200 2.1114 2.5121
H 9 4.0130 1.6199 2.2900 0.6200 2.2900 3.2380
H 10 3.8121 1.1766 2.1114 0.6200 1.5200 2.9083
H 11 3.5505 1.1766 2.1114 1.5200 0.6200 2.5559
H 12 3.3533 1.6200 2.2901 2.2901 0.6200 2.3716
H 13 2.4825 1.1766 1.5200 2.1114 0.6200 1.4956
H 14 1.5967 1.4156 1.0812 2.4060 1.4333 0.6199
H 15 1.0812 2.1829 1.5968 3.1512 2.1944 0.6199
H 7 H 8 H 9 H 10 H 11 H 12
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H 7 0.0000
H 8 1.4244 0.0000
H 9 2.2900 0.8768 0.0000
H 10 2.3470 1.2399 0.8768 0.0000
H 11 2.5889 2.0379 1.9721 1.1121 0.0000
H 12 2.8736 2.7145 2.8059 1.9721 0.8768 0.0000
H 13 2.1342 2.3520 2.7144 2.0379 1.2400 0.8768
H 14 1.6620 2.4199 3.0231 2.5475 2.0229 1.7578
H 15 2.0354 3.0828 3.7599 3.3355 2.8003 2.4188
H 13 H 14 H 15
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H 13 0.0000
H 14 0.8860 0.0000
H 15 1.5993 0.7970 0.0000
ATOMIC CHARGES
Br 1 -0.0873420557
C 2 -0.0788393728
C 3 -0.0749181317
C 4 -0.0440248655
C 5 -0.0440248655
C 6 0.0216621774
H 7 0.0579652092
H 8 0.0274272295
H 9 0.0274272295
H 10 0.0274272295
H 11 0.0274272295
H 12 0.0274272295
H 13 0.0274272295
H 14 0.0424792638
H 15 0.0424792638
BOND ANGLES
4 2 3 C3 C2 C2 119.999
2 3 6 C2 C2 C3 120.001
2 3 7 C2 C2 HC 120.001
5 2 3 C3 C2 C2 120.001
2 3 6 C2 C2 C3 120.001
2 3 7 C2 C2 HC 120.001
3 2 4 C2 C2 C3 119.999
2 4 8 C2 C3 HC 89.999
2 4 9 C2 C3 HC 179.974
2 4 10 C2 C3 HC 90.001
5 2 4 C3 C2 C3 120.001
2 4 8 C2 C3 HC 89.999
2 4 9 C2 C3 HC 179.974
2 4 10 C2 C3 HC 90.001
3 2 5 C2 C2 C3 120.001
2 5 11 C2 C3 HC 90.000
2 5 12 C2 C3 HC 179.974
2 5 13 C2 C3 HC 90.000
4 2 5 C3 C2 C3 120.001
2 5 11 C2 C3 HC 90.000
2 5 12 C2 C3 HC 179.974
2 5 13 C2 C3 HC 90.000
7 3 6 HC C2 C3 119.998
3 6 14 C2 C3 HC 79.997
3 6 15 C2 C3 HC 159.999
6 3 7 C3 C2 HC 119.998
9 4 8 HC C3 HC 90.000
10 4 8 HC C3 HC 179.974
8 4 9 HC C3 HC 90.000
10 4 9 HC C3 HC 90.000
8 4 10 HC C3 HC 179.974
9 4 10 HC C3 HC 90.000
12 5 11 HC C3 HC 90.000
13 5 11 HC C3 HC 179.974
11 5 12 HC C3 HC 90.000
13 5 12 HC C3 HC 90.000
11 5 13 HC C3 HC 179.974
12 5 13 HC C3 HC 90.000
15 6 14 HC C3 HC 80.002
14 6 15 HC C3 HC 80.002
TORSION ANGLES
4 2 3 6 179.974
4 2 3 7 0.026
5 2 3 6 0.026
5 2 3 7 179.974
3 2 4 8 0.026
3 2 4 9 0.026
3 2 4 10 179.974
5 2 4 8 179.974
5 2 4 9 179.974
5 2 4 10 0.026
3 2 5 11 179.974
3 2 5 12 180.000
3 2 5 13 0.026
4 2 5 11 0.026
4 2 5 12 180.000
4 2 5 13 179.974
2 3 6 1 179.974
2 3 6 14 0.026
2 3 6 15 0.026
7 3 6 1 0.026
7 3 6 14 179.974
7 3 6 15 179.974
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