Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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AM1
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.28 | 1.29 | 1.29 | 1.30 | 1.30 | 1.31 | 1.31 | 1.32 | 1.32 | 1.33 | 1.33 | 1.34 | 1.34 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.323 | 0.012 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HSO+ | Sulfur Monoxide, S-protonated | 1.286 |
Highest value | NH2SH | Thiohydroxylamine | 1.338 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H3S+ | Sulfonium cation | 1.333 | 1 | 2 |
1.333 | 1 | 3 | ||
1.333 | 1 | 4 | ||
HSO+ | Sulfur Monoxide, S-protonated | 1.286 | 1 | 3 |
NH2SH | Thiohydroxylamine | 1.338 | 2 | 3 |
CH3SH+ | Methanethiol cation | 1.317 | 2 | 3 |
CH3SH2+ | protonated methylsulfide | 1.324 | 2 | 6 |
1.324 | 2 | 7 | ||
CH3SSH | Hydrogen methyl disulfide | 1.325 | 3 | 4 |
HSCH2SH | Methanedithiol | 1.324 | 2 | 6 |
1.324 | 3 | 7 | ||
CH3CH2SH | ethanethiol | 1.321 | 3 | 9 |
C4H9SH | 1-Butanethiol | 1.320 | 1 | 6 |