Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B1B95/daug-cc-pVDZ
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.35 | 1.35 | 1.36 | 1.36 | 1.37 | 1.37 | 1.38 | 1.38 | 1.39 | 1.39 | 1.40 | 1.40 | 1.41 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.357 | 0.015 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH3SH | Methanethiol | 1.350 |
Highest value | HSO+ | Sulfur Monoxide, S-protonated | 1.400 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2S | Hydrogen sulfide | 1.350 | 1 | 2 |
1.350 | 1 | 3 | ||
HSO+ | Sulfur Monoxide, S-protonated | 1.400 | 1 | 3 |
NH2SH | Thiohydroxylamine | 1.354 | 2 | 3 |
CH3SH | Methanethiol | 1.350 | 2 | 3 |
NHCHSH | Methanimidothioic acid | 1.353 | 3 | 6 |
CH3SSH | Hydrogen methyl disulfide | 1.357 | 3 | 4 |
HSCH2SH | Methanedithiol | 1.351 | 2 | 6 |
1.351 | 3 | 7 |