Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
B2PLYP=FULLultrafine/cc-pVTZ
6 | ||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.417 | 0.220 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HSCH2SH | Methanedithiol | 1.340 |
Highest value | H2S- | Hydrogen sulfide anion | 2.145 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2S- | Hydrogen sulfide anion | 1.341 | 1 | 2 |
2.145 | 1 | 3 | ||
H2S+ | Hydrogen sulfide cation | 1.359 | 1 | 2 |
1.359 | 1 | 3 | ||
HSO+ | Sulfur Monoxide, S-protonated | 1.387 | 1 | 3 |
NH2SH | Thiohydroxylamine | 1.352 | 2 | 3 |
CH3SH+ | Methanethiol cation | 1.354 | 2 | 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 | 1.340 | 3 | 9 |