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/cc-pVDZ
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.35 | 1.35 | 1.35 | 1.36 | 1.36 | 1.36 | 1.36 | 1.36 | 1.37 | 1.37 | 1.37 | 1.37 | 1.37 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.361 | 0.005 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HS | Mercapto radical | 1.351 |
Highest value | HS+ | sulfur monohydride cation | 1.371 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HS- | mercapto anion | 1.358 | 1 | 2 |
HS | Mercapto radical | 1.351 | 1 | 2 |
HS+ | sulfur monohydride cation | 1.371 | 1 | 2 |
H2S+ | Hydrogen sulfide cation | 1.365 | 1 | 2 |
1.365 | 1 | 3 | ||
HS2 | Thiosulfeno radical | 1.358 | 2 | 3 |
H2S2+ | hydrogen disulfide cation | 1.361 | 1 | 3 |
1.361 | 2 | 4 | ||
CH3SH+ | Methanethiol cation | 1.362 | 2 | 3 |