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2,2'-Thiobisethylamine |
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ID: API-42674 CAS:871-76-1 Supplier:APIchem SMILES:S(CCN)CCN ChemMol.com FORMULA: C4H12N2S
MASS: 120.2165
EXACT MASS: 120.0721194
INTERATOMIC DISTANCES
S 1 N 2 N 3 C 4 C 5 C 6
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S 1 0.0000
N 2 2.6458 0.0000
N 3 2.6458 5.1962 0.0000
C 4 1.0000 1.7321 3.4641 0.0000
C 5 1.0000 3.4641 1.7321 1.7320 0.0000
C 6 1.7320 1.0001 4.3589 1.0000 2.6457 0.0000
C 7 1.7321 4.3590 1.0000 2.6458 1.0001 3.4641
H 8 1.5967 1.4156 3.8917 0.6199 2.1828 1.0812
H 9 1.0812 2.1829 3.1022 0.6199 1.4155 1.5967
H 10 1.0812 3.1022 2.1829 1.4155 0.6199 2.4059
H 11 1.5968 3.8918 1.4155 2.1829 0.6200 3.1512
H 12 1.4156 1.5968 4.0507 1.0813 2.4059 0.6200
H 13 2.1829 1.0813 4.8282 1.5968 3.1512 0.6201
H 14 2.1829 4.8282 1.0813 3.1512 1.5968 3.8917
H 15 1.4156 4.0507 1.5968 2.4059 1.0813 3.1021
H 16 3.1408 5.7415 0.6200 4.0130 2.2901 4.8707
H 17 2.8292 5.2331 0.6200 3.5191 1.8397 4.4726
H 18 3.1408 0.6200 5.7415 2.2901 4.0130 1.4158
H 19 2.8292 0.6200 5.2331 1.8397 3.5191 1.4158
C 7 H 8 H 9 H 10 H 11 H 12
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C 7 0.0000
H 8 3.1512 0.0000
H 9 2.4060 0.7970 0.0000
H 10 1.5968 1.7320 0.9350 0.0000
H 11 1.0812 2.5291 1.7321 0.7971 0.0000
H 12 3.1022 1.4515 1.6888 2.3121 2.9753 0.0000
H 13 3.8918 1.6889 2.2064 2.9753 3.6918 0.7971
H 14 0.6200 3.6917 2.9753 2.2064 1.6888 3.4641
H 15 0.6201 2.9752 2.3121 1.6888 1.4515 2.6670
H 16 1.4157 4.4690 3.6870 2.7806 2.0284 4.5177
H 17 1.4158 3.8653 3.0690 2.1355 1.3414 4.2428
H 18 4.8708 2.0285 2.7806 3.6870 4.4691 1.9203
H 19 4.4727 1.3415 2.1355 3.0690 3.8654 2.0355
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 4.2612 0.0000
H 15 3.4641 0.7971 0.0000
H 16 5.3074 1.2046 1.9203 0.0000
H 17 4.9905 1.6621 2.0355 1.0739 0.0000
H 18 1.2046 5.3074 4.5177 6.2700 5.8080 0.0000
H 19 1.6621 4.9905 4.2428 5.8080 5.1962 1.0739
H 19
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H 19 0.0000
ATOMIC CHARGES
S 1 -0.1582534589
N 2 -0.3292057822
N 3 -0.3292057822
C 4 0.0060565172
C 5 0.0060565172
C 6 0.0021128586
C 7 0.0021128586
H 8 0.0388624329
H 9 0.0388624329
H 10 0.0388624329
H 11 0.0388624329
H 12 0.0429781291
H 13 0.0429781291
H 14 0.0429781291
H 15 0.0429781291
H 16 0.1182410059
H 17 0.1182410059
H 18 0.1182410059
H 19 0.1182410059
BOND ANGLES
5 1 4 C3 S3 C3 119.999
1 4 6 S3 C3 C3 119.999
1 4 8 S3 C3 HC 160.002
1 4 9 S3 C3 HC 80.000
4 1 5 C3 S3 C3 119.999
1 5 7 S3 C3 C3 120.001
1 5 10 S3 C3 HC 80.000
1 5 11 S3 C3 HC 160.009
18 2 6 HC N3 C3 120.000
2 6 12 N3 C3 HC 159.993
2 6 13 N3 C3 HC 79.996
19 2 6 HC N3 C3 119.998
2 6 12 N3 C3 HC 159.993
2 6 13 N3 C3 HC 79.996
6 2 18 C3 N3 HC 120.000
19 2 18 HC N3 HC 120.002
6 2 19 C3 N3 HC 119.998
18 2 19 HC N3 HC 120.002
16 3 7 HC N3 C3 119.998
3 7 14 N3 C3 HC 80.006
3 7 15 N3 C3 HC 160.003
17 3 7 HC N3 C3 120.001
3 7 14 N3 C3 HC 80.006
3 7 15 N3 C3 HC 160.003
7 3 16 C3 N3 HC 119.998
17 3 16 HC N3 HC 120.002
7 3 17 C3 N3 HC 120.001
16 3 17 HC N3 HC 120.002
8 4 6 HC C3 C3 80.000
4 6 12 C3 C3 HC 80.006
4 6 13 C3 C3 HC 160.003
9 4 6 HC C3 C3 160.002
4 6 12 C3 C3 HC 80.006
4 6 13 C3 C3 HC 160.003
6 4 8 C3 C3 HC 80.000
9 4 8 HC C3 HC 80.002
6 4 9 C3 C3 HC 160.002
8 4 9 HC C3 HC 80.002
10 5 7 HC C3 C3 159.999
5 7 14 C3 C3 HC 159.993
5 7 15 C3 C3 HC 79.996
11 5 7 HC C3 C3 79.990
5 7 14 C3 C3 HC 159.993
5 7 15 C3 C3 HC 79.996
7 5 10 C3 C3 HC 159.999
11 5 10 HC C3 HC 80.009
7 5 11 C3 C3 HC 79.990
10 5 11 HC C3 HC 80.009
13 6 12 HC C3 HC 79.997
12 6 13 HC C3 HC 79.997
15 7 14 HC C3 HC 79.997
14 7 15 HC C3 HC 79.997
TORSION ANGLES
5 1 4 6 179.974
5 1 4 8 0.026
5 1 4 9 0.026
4 1 5 7 179.974
4 1 5 10 0.026
4 1 5 11 0.026
18 2 6 4 179.974
18 2 6 12 0.026
18 2 6 13 0.026
19 2 6 4 0.026
19 2 6 12 179.974
19 2 6 13 179.974
16 3 7 5 179.974
16 3 7 14 0.026
16 3 7 15 0.026
17 3 7 5 0.026
17 3 7 14 179.974
17 3 7 15 179.974
1 4 6 2 179.974
1 4 6 12 0.026
1 4 6 13 0.026
8 4 6 2 0.026
8 4 6 12 179.974
8 4 6 13 179.974
9 4 6 2 0.026
9 4 6 12 179.974
9 4 6 13 179.974
1 5 7 3 179.974
1 5 7 14 0.026
1 5 7 15 0.026
10 5 7 3 0.026
10 5 7 14 179.974
10 5 7 15 179.974
11 5 7 3 0.026
11 5 7 14 179.974
11 5 7 15 179.974
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