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/6-31+G**
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
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1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.33 | 1.33 | 1.34 | 1.34 | 1.35 | 1.35 | 1.36 | 1.36 | 1.37 | 1.37 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.345 | 0.010 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | H2S | Hydrogen sulfide | 1.334 |
Highest value | HSO+ | Sulfur Monoxide, S-protonated | 1.370 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HS- | mercapto anion | 1.345 | 1 | 2 |
HS | Mercapto radical | 1.340 | 1 | 2 |
HS+ | sulfur monohydride cation | 1.358 | 1 | 2 |
H2S | Hydrogen sulfide | 1.334 | 1 | 2 |
1.334 | 1 | 3 | ||
H2S+ | Hydrogen sulfide cation | 1.350 | 1 | 2 |
1.350 | 1 | 3 | ||
HSO+ | Sulfur Monoxide, S-protonated | 1.370 | 1 | 3 |
H2S2 | Disulfane | 1.339 | 1 | 3 |
1.339 | 2 | 4 | ||
H2S2+ | hydrogen disulfide cation | 1.344 | 1 | 3 |
1.344 | 2 | 4 | ||
CH3SH | Methanethiol | 1.336 | 2 | 3 |
CH3SH+ | Methanethiol cation | 1.348 | 2 | 3 |