Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBEultrafine/daug-cc-pVTZ
10 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.34 | 1.36 | 1.38 | 1.40 | 1.42 | 1.44 | 1.46 | 1.48 | 1.50 | 1.52 | 1.54 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.421 | 0.069 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | H2S | Hydrogen sulfide | 1.354 |
Highest value | Si3H8 | trisilane | 1.502 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2S | Hydrogen sulfide | 1.354 | 1 | 2 |
1.354 | 1 | 3 | ||
HSO+ | Sulfur Monoxide, S-protonated | 1.414 | 1 | 3 |
HOSH | hydrogen thioperoxide | 1.365 | 1 | 3 |
NH2SH | Thiohydroxylamine | 1.361 | 2 | 3 |
CH3SH | Methanethiol | 1.355 | 2 | 3 |
NHCHSH | Methanimidothioic acid | 1.359 | 3 | 6 |
CH3SSH | Hydrogen methyl disulfide | 1.364 | 3 | 4 |
HSCH2SH | Methanedithiol | 1.356 | 2 | 6 |
1.356 | 3 | 7 | ||
CH3CH2SH | ethanethiol | 1.356 | 3 | 9 |
Si3H8 | trisilane | 1.502 | 1 | 4 |
1.502 | 1 | 5 | ||
1.499 | 2 | 6 | ||
1.499 | 2 | 8 | ||
1.499 | 2 | 9 | ||
1.499 | 3 | 7 | ||
1.499 | 3 | 10 | ||
1.499 | 3 | 11 |