Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PM6
8 | ||||||||||||||||||||||||||||
7 | ||||||||||||||||||||||||||||
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3 | ||||||||||||||||||||||||||||
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1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.32 | 1.33 | 1.33 | 1.34 | 1.34 | 1.35 | 1.35 | 1.36 | 1.36 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.347 | 0.007 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HSO+ | Sulfur Monoxide, S-protonated | 1.326 |
Highest value | CH3SH+ | Methanethiol cation | 1.356 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2S- | Hydrogen sulfide anion | 1.351 | 1 | 2 |
1.351 | 1 | 3 | ||
H3S+ | Sulfonium cation | 1.345 | 1 | 2 |
1.345 | 1 | 3 | ||
1.345 | 1 | 4 | ||
HSO+ | Sulfur Monoxide, S-protonated | 1.326 | 1 | 3 |
NH2SH | Thiohydroxylamine | 1.352 | 2 | 3 |
CH3SH+ | Methanethiol cation | 1.356 | 2 | 3 |
CH3SH2+ | protonated methylsulfide | 1.340 | 2 | 6 |
1.340 | 2 | 7 | ||
CH3SSH | Hydrogen methyl disulfide | 1.349 | 3 | 4 |
HSCH2SH | Methanedithiol | 1.351 | 2 | 6 |
1.351 | 3 | 7 | ||
CH3CH2SH | ethanethiol | 1.349 | 3 | 9 |
C4H9SH | 1-Butanethiol | 1.349 | 1 | 6 |