Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/aug-cc-pVQZ
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.35 | 1.36 | 1.36 | 1.37 | 1.37 | 1.38 | 1.38 | 1.39 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.373 | 0.010 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HS- | mercapto anion | 1.357 |
Highest value | HS+ | sulfur monohydride cation | 1.383 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HS- | mercapto anion | 1.357 | 1 | 2 |
HS+ | sulfur monohydride cation | 1.383 | 1 | 2 |
H2S+ | Hydrogen sulfide cation | 1.376 | 1 | 2 |
1.376 | 1 | 3 |