Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROMP2/STO-3G
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.35 | 1.35 | 1.36 | 1.36 | 1.37 | 1.37 | 1.38 | 1.38 | 1.39 | 1.39 | 1.40 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.373 | 0.012 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HS | Mercapto radical | 1.354 |
Highest value | HS+ | sulfur monohydride cation | 1.392 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HS- | mercapto anion | 1.363 | 1 | 2 |
HS | Mercapto radical | 1.354 | 1 | 2 |
HS+ | sulfur monohydride cation | 1.392 | 1 | 2 |
H2S+ | Hydrogen sulfide cation | 1.382 | 1 | 2 |
1.382 | 1 | 3 | ||
HS2 | Thiosulfeno radical | 1.357 | 2 | 3 |
H2S2+ | hydrogen disulfide cation | 1.372 | 1 | 3 |
1.372 | 2 | 4 | ||
CH3SH+ | Methanethiol cation | 1.379 | 2 | 3 |