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5-Bromovaleric acid |
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ID: API-45175 CAS:2067-33-6 Supplier:APIchem SMILES:BrCCCCC(=O)O ChemMol.com FORMULA: C5H9BrO2
MASS: 181.0278
EXACT MASS: 179.9785915
INTERATOMIC DISTANCES
Br 1 O 2 O 3 C 4 C 5 C 6
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Br 1 0.0000
O 2 5.1962 0.0000
O 3 4.5826 1.7321 0.0000
C 4 2.6458 2.6458 2.0000 0.0000
C 5 1.7321 3.4641 2.9999 1.0000 0.0000
C 6 3.4641 1.7321 1.7320 1.0000 1.7320 0.0000
C 7 1.0000 4.3590 3.6055 1.7321 1.0001 2.6458
C 8 4.3589 1.0001 1.0000 1.7320 2.6457 1.0000
H 9 3.1512 2.4060 1.4332 0.6199 1.5967 1.0812
H 10 2.4060 3.1512 2.1943 0.6199 1.0812 1.5967
H 11 1.4156 3.8918 3.5889 1.5968 0.6201 2.1829
H 12 2.1829 3.1022 2.9561 1.0813 0.6200 1.4156
H 13 3.1022 2.1829 2.3451 1.0813 1.4156 0.6200
H 14 3.8917 1.4157 2.0296 1.5967 2.1828 0.6200
H 15 1.5968 4.0507 3.1101 1.4155 1.0812 2.4059
H 16 1.0812 4.8282 3.8981 2.1829 1.5968 3.1512
H 17 5.7415 0.6200 1.8397 3.1408 4.0130 2.2901
C 7 C 8 H 9 H 10 H 11 H 12
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C 7 0.0000
C 8 3.4641 0.0000
H 9 2.1829 1.4155 0.0000
H 10 1.4156 2.1828 0.7970 0.0000
H 11 1.0813 3.1512 2.2064 1.6889 0.0000
H 12 1.5968 2.4059 1.6888 1.4515 0.7971 0.0000
H 13 2.4060 1.5967 1.4515 1.6888 1.7321 0.9350
H 14 3.1512 1.0813 1.6888 2.2063 2.5291 1.7320
H 15 0.6200 3.1021 1.7320 0.9350 1.4515 1.6888
H 16 0.6199 3.8917 2.5291 1.7321 1.6888 2.2064
H 17 4.8708 1.4158 2.8161 3.5955 4.4691 3.6870
H 13 H 14 H 15 H 16 H 17
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H 13 0.0000
H 14 0.7970 0.0000
H 15 2.3121 2.9752 0.0000
H 16 2.9753 3.6917 0.7971 0.0000
H 17 2.7806 2.0285 4.5177 5.3074 0.0000
ATOMIC CHARGES
Br 1 -0.0917577668
O 2 -0.4806105310
O 3 -0.2510215974
C 4 -0.0422392084
C 5 -0.0429228923
C 6 0.0448014900
C 7 0.0033554935
C 8 0.3046923681
H 9 0.0270642773
H 10 0.0270642773
H 11 0.0273272678
H 12 0.0273272678
H 13 0.0377415312
H 14 0.0377415312
H 15 0.0381926711
H 16 0.0381926711
H 17 0.2950511493
BOND ANGLES
17 2 8 HO O3 C2 120.000
8 2 17 C2 O3 HO 120.000
6 4 5 C3 C3 C3 119.999
4 5 7 C3 C3 C3 120.001
4 5 11 C3 C3 HC 160.003
4 5 12 C3 C3 HC 80.006
9 4 5 HC C3 C3 160.002
4 5 7 C3 C3 C3 120.001
4 5 11 C3 C3 HC 160.003
4 5 12 C3 C3 HC 80.006
10 4 5 HC C3 C3 80.000
4 5 7 C3 C3 C3 120.001
4 5 11 C3 C3 HC 160.003
4 5 12 C3 C3 HC 80.006
5 4 6 C3 C3 C3 119.999
4 6 8 C3 C3 C2 119.999
4 6 13 C3 C3 HC 80.006
4 6 14 C3 C3 HC 159.996
9 4 6 HC C3 C3 80.000
4 6 8 C3 C3 C2 119.999
4 6 13 C3 C3 HC 80.006
4 6 14 C3 C3 HC 159.996
10 4 6 HC C3 C3 160.002
4 6 8 C3 C3 C2 119.999
4 6 13 C3 C3 HC 80.006
4 6 14 C3 C3 HC 159.996
5 4 9 C3 C3 HC 160.002
6 4 9 C3 C3 HC 80.000
10 4 9 HC C3 HC 80.002
5 4 10 C3 C3 HC 80.000
6 4 10 C3 C3 HC 160.002
9 4 10 HC C3 HC 80.002
11 5 7 HC C3 C3 79.996
5 7 15 C3 C3 HC 79.990
5 7 16 C3 C3 HC 159.999
12 5 7 HC C3 C3 159.993
5 7 15 C3 C3 HC 79.990
5 7 16 C3 C3 HC 159.999
7 5 11 C3 C3 HC 79.996
12 5 11 HC C3 HC 79.997
7 5 12 C3 C3 HC 159.993
11 5 12 HC C3 HC 79.997
13 6 8 HC C3 C2 159.996
14 6 8 HC C3 C2 80.006
8 6 13 C2 C3 HC 159.996
14 6 13 HC C3 HC 79.990
8 6 14 C2 C3 HC 80.006
13 6 14 HC C3 HC 79.990
16 7 15 HC C3 HC 80.009
15 7 16 HC C3 HC 80.009
TORSION ANGLES
17 2 8 3 0.026
17 2 8 6 179.974
6 4 5 7 179.974
6 4 5 11 0.026
6 4 5 12 0.026
9 4 5 7 0.026
9 4 5 11 179.974
9 4 5 12 179.974
10 4 5 7 0.026
10 4 5 11 179.974
10 4 5 12 179.974
5 4 6 8 179.974
5 4 6 13 0.026
5 4 6 14 0.026
9 4 6 8 0.026
9 4 6 13 179.974
9 4 6 14 179.974
10 4 6 8 0.026
10 4 6 13 179.974
10 4 6 14 179.974
4 5 7 1 179.974
4 5 7 15 0.026
4 5 7 16 0.026
11 5 7 1 0.026
11 5 7 15 179.974
11 5 7 16 179.974
12 5 7 1 0.026
12 5 7 15 179.974
12 5 7 16 179.974
4 6 8 2 179.974
4 6 8 3 0.026
13 6 8 2 0.026
13 6 8 3 179.974
14 6 8 2 0.026
14 6 8 3 179.974
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