Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP=FULLultrafine/aug-cc-pVTZ
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.34 | 1.34 | 1.35 | 1.35 | 1.36 | 1.36 | 1.37 | 1.37 | 1.38 | 1.38 | 1.39 | 1.39 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.349 | 0.017 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HSCH2SH | Methanedithiol | 1.340 |
Highest value | HSO+ | Sulfur Monoxide, S-protonated | 1.387 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HSO+ | Sulfur Monoxide, S-protonated | 1.387 | 1 | 3 |
NHCHSH | Methanimidothioic acid | 1.342 | 3 | 6 |
CH3SSH | Hydrogen methyl disulfide | 1.345 | 3 | 4 |
HSCH2SH | Methanedithiol | 1.340 | 2 | 6 |
1.340 | 3 | 7 | ||
CH3CH2SH | ethanethiol | 1.341 | 3 | 9 |