Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(TQ)/cc-pVQZ
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.33 | 1.34 | 1.34 | 1.35 | 1.35 | 1.36 | 1.36 | 1.37 | 1.37 | 1.38 | 1.38 | 1.39 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.354 | 0.013 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | H2S | Hydrogen sulfide | 1.339 |
Highest value | HSO+ | Sulfur Monoxide, S-protonated | 1.382 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HS- | mercapto anion | 1.347 | 1 | 2 |
HS | Mercapto radical | 1.344 | 1 | 2 |
HS+ | sulfur monohydride cation | 1.367 | 1 | 2 |
H2S | Hydrogen sulfide | 1.339 | 1 | 2 |
1.339 | 1 | 3 | ||
H2S+ | Hydrogen sulfide cation | 1.359 | 1 | 2 |
1.359 | 1 | 3 | ||
HSO+ | Sulfur Monoxide, S-protonated | 1.382 | 1 | 3 |
H2S2+ | hydrogen disulfide cation | 1.353 | 1 | 3 |
1.353 | 2 | 4 |