Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD(T)/aug-cc-pVQZ
25 | |||||||||||||||||||||||||||||||
20 | |||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.00 | 1.05 | 1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.336 | 0.067 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNS | Sulfur imide | 1.027 |
Highest value | HSO+ | Sulfur Monoxide, S-protonated | 1.383 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HS- | mercapto anion | 1.346 | 1 | 2 |
HS | Mercapto radical | 1.344 | 1 | 2 |
HS+ | sulfur monohydride cation | 1.367 | 1 | 2 |
H2S- | Hydrogen sulfide anion | 1.350 | 1 | 2 |
1.350 | 1 | 3 | ||
H2S | Hydrogen sulfide | 1.340 | 1 | 2 |
1.340 | 1 | 3 | ||
H2S+ | Hydrogen sulfide cation | 1.359 | 1 | 2 |
1.359 | 1 | 3 | ||
HNS | Sulfur imide | 1.027 | 1 | 3 |
HS2 | Thiosulfeno radical | 1.351 | 2 | 3 |
HSO+ | Sulfur Monoxide, S-protonated | 1.383 | 1 | 3 |
H2S2 | Disulfane | 1.343 | 1 | 3 |
1.343 | 2 | 4 | ||
H2S2+ | hydrogen disulfide cation | 1.352 | 1 | 3 |
1.352 | 2 | 4 | ||
NH2SH | Thiohydroxylamine | 1.342 | 2 | 3 |
H2CSH+ | Thioformaldehyde, protonated | 1.353 | 1 | 5 |
CH3SH | Methanethiol | 1.340 | 2 | 3 |
CH3SH+ | Methanethiol cation | 1.355 | 2 | 3 |
NHCHSH | Methanimidothioic acid | 1.343 | 3 | 6 |
HSCH2SH | Methanedithiol | 1.341 | 2 | 6 |
1.341 | 3 | 7 |