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1,5-Pentanedithiol |
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ID: API-42851 CAS:928-98-3 Supplier:APIchem SMILES:SCCCCCS ChemMol.com FORMULA: C5H12S2
MASS: 136.2788
EXACT MASS: 136.0380424
INTERATOMIC DISTANCES
S 1 S 2 C 3 C 4 C 5 C 6
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S 1 0.0000
S 2 5.1962 0.0000
C 3 2.6458 2.6458 0.0000
C 4 1.7321 3.4641 1.0000 0.0000
C 5 3.4641 1.7321 1.0000 1.7320 0.0000
C 6 1.0000 4.3590 1.7321 1.0001 2.6458 0.0000
C 7 4.3589 1.0001 1.7320 2.6457 1.0000 3.4641
H 8 3.1512 2.4060 0.6199 1.5967 1.0812 2.1829
H 9 2.4060 3.1512 0.6199 1.0812 1.5967 1.4156
H 10 3.1022 2.1829 1.0812 1.4155 0.6199 2.4060
H 11 3.8917 1.4156 1.5967 2.1828 0.6199 3.1512
H 12 1.4155 3.8918 1.5968 0.6200 2.1829 1.0812
H 13 2.1829 3.1022 1.0812 0.6199 1.4155 1.5968
H 14 4.8282 1.0812 2.1829 3.1512 1.5968 3.8918
H 15 4.0507 1.5968 1.4155 2.4059 1.0812 3.1022
H 16 1.5968 4.0507 1.4155 1.0812 2.4059 0.6200
H 17 1.0812 4.8282 2.1829 1.5968 3.1512 0.6199
H 18 0.6200 5.7415 3.1408 2.2901 4.0130 1.4157
H 19 5.7415 0.6200 3.1408 4.0130 2.2901 4.8708
C 7 H 8 H 9 H 10 H 11 H 12
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C 7 0.0000
H 8 1.4155 0.0000
H 9 2.1828 0.7970 0.0000
H 10 1.5967 1.4514 1.6887 0.0000
H 11 1.0812 1.6887 2.2062 0.7970 0.0000
H 12 3.1512 2.2063 1.6888 1.7321 2.5291 0.0000
H 13 2.4059 1.6887 1.4514 0.9350 1.7320 0.7971
H 14 0.6200 1.7321 2.5291 2.2063 1.6888 3.6918
H 15 0.6199 0.9350 1.7320 1.6887 1.4514 2.9752
H 16 3.1021 1.7320 0.9350 2.3120 2.9752 1.4514
H 17 3.8917 2.5291 1.7321 2.9752 3.6917 1.6887
H 18 4.8707 3.5955 2.8161 3.6870 4.4690 2.0284
H 19 1.4158 2.8161 3.5955 2.7806 2.0285 4.4691
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 2.3120 0.7971 0.0000
H 16 1.6887 3.4641 2.6670 0.0000
H 17 2.2063 4.2612 3.4641 0.7971 0.0000
H 18 2.7806 5.3074 4.5177 1.9203 1.2045 0.0000
H 19 3.6870 1.2045 1.9203 4.5177 5.3074 6.2700
H 19
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H 19 0.0000
ATOMIC CHARGES
S 1 -0.1782516708
S 2 -0.1782516708
C 3 -0.0515913272
C 4 -0.0442105903
C 5 -0.0442105903
C 6 -0.0093160493
C 7 -0.0093160493
H 8 0.0265769808
H 9 0.0265769808
H 10 0.0273037170
H 11 0.0273037170
H 12 0.0273037170
H 13 0.0273037170
H 14 0.0373786146
H 15 0.0373786146
H 16 0.0373786146
H 17 0.0373786146
H 18 0.1016323301
H 19 0.1016323301
BOND ANGLES
18 1 6 HC S3 C3 119.998
1 6 16 S3 C3 HC 160.009
1 6 17 S3 C3 HC 80.000
6 1 18 C3 S3 HC 119.998
19 2 7 HC S3 C3 120.000
2 7 14 S3 C3 HC 79.990
2 7 15 S3 C3 HC 159.999
7 2 19 C3 S3 HC 120.000
5 3 4 C3 C3 C3 119.999
3 4 6 C3 C3 C3 120.001
3 4 12 C3 C3 HC 160.009
3 4 13 C3 C3 HC 80.000
8 3 4 HC C3 C3 160.002
3 4 6 C3 C3 C3 120.001
3 4 12 C3 C3 HC 160.009
3 4 13 C3 C3 HC 80.000
9 3 4 HC C3 C3 80.000
3 4 6 C3 C3 C3 120.001
3 4 12 C3 C3 HC 160.009
3 4 13 C3 C3 HC 80.000
4 3 5 C3 C3 C3 119.999
3 5 7 C3 C3 C3 119.999
3 5 10 C3 C3 HC 80.000
3 5 11 C3 C3 HC 160.002
8 3 5 HC C3 C3 80.000
3 5 7 C3 C3 C3 119.999
3 5 10 C3 C3 HC 80.000
3 5 11 C3 C3 HC 160.002
9 3 5 HC C3 C3 160.002
3 5 7 C3 C3 C3 119.999
3 5 10 C3 C3 HC 80.000
3 5 11 C3 C3 HC 160.002
4 3 8 C3 C3 HC 160.002
5 3 8 C3 C3 HC 80.000
9 3 8 HC C3 HC 80.002
4 3 9 C3 C3 HC 80.000
5 3 9 C3 C3 HC 160.002
8 3 9 HC C3 HC 80.002
12 4 6 HC C3 C3 79.990
4 6 16 C3 C3 HC 79.990
4 6 17 C3 C3 HC 159.999
13 4 6 HC C3 C3 159.999
4 6 16 C3 C3 HC 79.990
4 6 17 C3 C3 HC 159.999
6 4 12 C3 C3 HC 79.990
13 4 12 HC C3 HC 80.009
6 4 13 C3 C3 HC 159.999
12 4 13 HC C3 HC 80.009
10 5 7 HC C3 C3 160.002
5 7 14 C3 C3 HC 160.009
5 7 15 C3 C3 HC 80.000
11 5 7 HC C3 C3 80.000
5 7 14 C3 C3 HC 160.009
5 7 15 C3 C3 HC 80.000
7 5 10 C3 C3 HC 160.002
11 5 10 HC C3 HC 80.002
7 5 11 C3 C3 HC 80.000
10 5 11 HC C3 HC 80.002
17 6 16 HC C3 HC 80.009
16 6 17 HC C3 HC 80.009
15 7 14 HC C3 HC 80.009
14 7 15 HC C3 HC 80.009
TORSION ANGLES
18 1 6 4 179.974
18 1 6 16 0.026
18 1 6 17 0.026
19 2 7 5 179.974
19 2 7 14 0.026
19 2 7 15 0.026
5 3 4 6 179.974
5 3 4 12 0.026
5 3 4 13 0.026
8 3 4 6 0.026
8 3 4 12 179.974
8 3 4 13 179.974
9 3 4 6 0.026
9 3 4 12 179.974
9 3 4 13 179.974
4 3 5 7 179.974
4 3 5 10 0.026
4 3 5 11 0.026
8 3 5 7 0.026
8 3 5 10 179.974
8 3 5 11 179.974
9 3 5 7 0.026
9 3 5 10 179.974
9 3 5 11 179.974
3 4 6 1 179.974
3 4 6 16 0.026
3 4 6 17 0.026
12 4 6 1 0.026
12 4 6 16 179.974
12 4 6 17 179.974
13 4 6 1 0.026
13 4 6 16 179.974
13 4 6 17 179.974
3 5 7 2 179.974
3 5 7 14 0.026
3 5 7 15 0.026
10 5 7 2 0.026
10 5 7 14 179.974
10 5 7 15 179.974
11 5 7 2 0.026
11 5 7 14 179.974
11 5 7 15 179.974
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