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6-Chlorohex-1-ene |
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ID: API-42845 CAS:928-89-2 Supplier:APIchem SMILES:ClCCCCC=C ChemMol.com FORMULA: C6H11Cl
MASS: 118.6045
EXACT MASS: 118.0549280
INTERATOMIC DISTANCES
Cl 1 C 2 C 3 C 4 C 5 C 6
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Cl 1 0.0000
C 2 2.6458 0.0000
C 3 1.7321 1.0000 0.0000
C 4 3.4642 1.0001 1.7321 0.0000
C 5 1.0001 1.7320 1.0000 2.6458 0.0000
C 6 4.3590 1.7321 2.6458 1.0000 3.4641 0.0000
C 7 5.1962 2.6458 3.4641 1.7320 4.3589 1.0000
H 8 3.1512 0.6199 1.5967 1.0812 2.1828 1.4156
H 9 2.4060 0.6199 1.0812 1.5968 1.4155 2.1829
H 10 1.4156 1.5967 0.6199 2.1829 1.0812 3.1512
H 11 2.1829 1.0812 0.6199 1.4156 1.5967 2.4060
H 12 3.1022 1.0812 1.4155 0.6200 2.4059 1.5968
H 13 3.8918 1.5968 2.1829 0.6199 3.1512 1.0812
H 14 1.5968 1.4155 1.0812 2.4060 0.6199 3.1022
H 15 1.0812 2.1829 1.5968 3.1513 0.6200 3.8918
H 16 4.4727 1.8397 2.8292 1.4158 3.5191 0.6200
H 17 5.2331 2.8292 3.5191 1.8396 4.4726 1.4158
H 18 5.7415 3.1408 4.0130 2.2900 4.8707 1.4157
C 7 H 8 H 9 H 10 H 11 H 12
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C 7 0.0000
H 8 2.4060 0.0000
H 9 3.1512 0.7970 0.0000
H 10 3.8917 2.2062 1.6887 0.0000
H 11 3.1022 1.6887 1.4514 0.7970 0.0000
H 12 2.1829 1.4514 1.6887 1.7320 0.9350 0.0000
H 13 1.4155 1.6888 2.2063 2.5291 1.7321 0.7971
H 14 4.0507 1.7320 0.9350 1.4514 1.6887 2.3120
H 15 4.8282 2.5291 1.7321 1.6888 2.2063 2.9752
H 16 1.4158 1.3415 2.1355 3.3946 2.7170 2.0354
H 17 0.6200 2.7170 3.3946 3.8653 3.0690 2.1355
H 18 0.6200 2.8161 3.5955 4.4690 3.6870 2.7806
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 2.9752 0.0000
H 15 3.6918 0.7971 0.0000
H 16 1.6620 3.0690 3.8654 0.0000
H 17 1.3414 4.2428 4.9904 1.9436 0.0000
H 18 2.0284 4.5177 5.3074 1.6199 1.0739 0.0000
ATOMIC CHARGES
Cl 1 -0.1254126487
C 2 -0.0485587580
C 3 -0.0392759687
C 4 -0.0349774727
C 5 0.0226107833
C 6 -0.0911071056
C 7 -0.1026304557
H 8 0.0268562597
H 9 0.0268562597
H 10 0.0276622655
H 11 0.0276622655
H 12 0.0307241718
H 13 0.0307241718
H 14 0.0429437885
H 15 0.0429437885
H 16 0.0566298321
H 17 0.0531744113
H 18 0.0531744113
BOND ANGLES
4 2 3 C3 C3 C3 120.001
2 3 5 C3 C3 C3 119.999
2 3 10 C3 C3 HC 160.002
2 3 11 C3 C3 HC 80.000
8 2 3 HC C3 C3 160.002
2 3 5 C3 C3 C3 119.999
2 3 10 C3 C3 HC 160.002
2 3 11 C3 C3 HC 80.000
9 2 3 HC C3 C3 80.000
2 3 5 C3 C3 C3 119.999
2 3 10 C3 C3 HC 160.002
2 3 11 C3 C3 HC 80.000
3 2 4 C3 C3 C3 120.001
2 4 6 C3 C3 C2 120.001
2 4 12 C3 C3 HC 79.990
2 4 13 C3 C3 HC 159.999
8 2 4 HC C3 C3 79.997
2 4 6 C3 C3 C2 120.001
2 4 12 C3 C3 HC 79.990
2 4 13 C3 C3 HC 159.999
9 2 4 HC C3 C3 159.999
2 4 6 C3 C3 C2 120.001
2 4 12 C3 C3 HC 79.990
2 4 13 C3 C3 HC 159.999
3 2 8 C3 C3 HC 160.002
4 2 8 C3 C3 HC 79.997
9 2 8 HC C3 HC 80.002
3 2 9 C3 C3 HC 80.000
4 2 9 C3 C3 HC 159.999
8 2 9 HC C3 HC 80.002
10 3 5 HC C3 C3 80.000
3 5 14 C3 C3 HC 80.000
3 5 15 C3 C3 HC 160.009
11 3 5 HC C3 C3 160.002
3 5 14 C3 C3 HC 80.000
3 5 15 C3 C3 HC 160.009
5 3 10 C3 C3 HC 80.000
11 3 10 HC C3 HC 80.002
5 3 11 C3 C3 HC 160.002
10 3 11 HC C3 HC 80.002
12 4 6 HC C3 C2 160.009
4 6 7 C3 C2 C2 119.999
4 6 16 C3 C2 HC 120.001
13 4 6 HC C3 C2 80.000
4 6 7 C3 C2 C2 119.999
4 6 16 C3 C2 HC 120.001
6 4 12 C2 C3 HC 160.009
13 4 12 HC C3 HC 80.009
6 4 13 C2 C3 HC 80.000
12 4 13 HC C3 HC 80.009
15 5 14 HC C3 HC 80.009
14 5 15 HC C3 HC 80.009
16 6 7 HC C2 C2 120.001
6 7 17 C2 C2 HC 120.001
6 7 18 C2 C2 HC 119.998
7 6 16 C2 C2 HC 120.001
18 7 17 HC C2 HC 120.002
17 7 18 HC C2 HC 120.002
TORSION ANGLES
4 2 3 5 179.974
4 2 3 10 0.026
4 2 3 11 0.026
8 2 3 5 0.026
8 2 3 10 179.974
8 2 3 11 179.974
9 2 3 5 0.026
9 2 3 10 179.974
9 2 3 11 179.974
3 2 4 6 179.974
3 2 4 12 0.026
3 2 4 13 0.026
8 2 4 6 0.026
8 2 4 12 179.974
8 2 4 13 179.974
9 2 4 6 0.026
9 2 4 12 179.974
9 2 4 13 179.974
2 3 5 1 179.974
2 3 5 14 0.026
2 3 5 15 0.026
10 3 5 1 0.026
10 3 5 14 179.974
10 3 5 15 179.974
11 3 5 1 0.026
11 3 5 14 179.974
11 3 5 15 179.974
2 4 6 7 179.974
2 4 6 16 0.026
12 4 6 7 0.026
12 4 6 16 179.974
13 4 6 7 0.026
13 4 6 16 179.974
4 6 7 17 0.026
4 6 7 18 179.974
16 6 7 17 179.974
16 6 7 18 0.026
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