Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CISD/daug-cc-pVTZ
6 | ||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.33 | 1.33 | 1.34 | 1.34 | 1.35 | 1.35 | 1.36 | 1.36 | 1.37 | 1.37 | 1.38 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.338 | 0.012 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HSCH2SH | Methanedithiol | 1.331 |
Highest value | HSO+ | Sulfur Monoxide, S-protonated | 1.372 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2S | Hydrogen sulfide | 1.336 | 1 | 2 |
1.336 | 1 | 3 | ||
HSO+ | Sulfur Monoxide, S-protonated | 1.372 | 1 | 3 |
HOSH | hydrogen thioperoxide | 1.337 | 1 | 3 |
NH2SH | Thiohydroxylamine | 1.334 | 2 | 3 |
NHCHSH | Methanimidothioic acid | 1.333 | 3 | 6 |
CH3SSH | Hydrogen methyl disulfide | 1.335 | 3 | 4 |
HSCH2SH | Methanedithiol | 1.331 | 2 | 6 |
1.331 | 3 | 7 | ||
CH3CH2SH | ethanethiol | 1.332 | 3 | 9 |