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)=FULL/cc-pVDZ
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 |
---|---|
1.364 | 0.011 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | H2S | Hydrogen sulfide | 1.351 |
Highest value | HSO+ | Sulfur Monoxide, S-protonated | 1.391 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HS- | mercapto anion | 1.365 | 1 | 2 |
HS | Mercapto radical | 1.358 | 1 | 2 |
HS+ | sulfur monohydride cation | 1.379 | 1 | 2 |
H2S | Hydrogen sulfide | 1.351 | 1 | 2 |
1.351 | 1 | 3 | ||
H2S+ | Hydrogen sulfide cation | 1.370 | 1 | 2 |
1.370 | 1 | 3 | ||
HSO+ | Sulfur Monoxide, S-protonated | 1.391 | 1 | 3 |
H2S2 | Disulfane | 1.356 | 1 | 3 |
1.356 | 2 | 4 | ||
H2S2+ | hydrogen disulfide cation | 1.363 | 1 | 3 |
1.363 | 2 | 4 | ||
CH3SH | Methanethiol | 1.352 | 2 | 3 |
CH3SH+ | Methanethiol cation | 1.367 | 2 | 3 |