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(T)=FULL/aug-cc-pVTZ
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1.33 | 1.34 | 1.34 | 1.35 | 1.35 | 1.36 | 1.36 | 1.37 | 1.37 | 1.38 | 1.38 | 1.39 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.346 | 0.010 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | H2S | Hydrogen sulfide | 1.338 |
Highest value | HSO+ | Sulfur Monoxide, S-protonated | 1.381 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HS- | mercapto anion | 1.344 | 1 | 2 |
HS | Mercapto radical | 1.341 | 1 | 2 |
HS+ | sulfur monohydride cation | 1.364 | 1 | 2 |
H2S | Hydrogen sulfide | 1.338 | 1 | 2 |
1.338 | 1 | 3 | ||
H2S+ | Hydrogen sulfide cation | 1.357 | 1 | 2 |
1.357 | 1 | 3 | ||
HSO+ | Sulfur Monoxide, S-protonated | 1.381 | 1 | 3 |
H2S2 | Disulfane | 1.341 | 1 | 3 |
1.341 | 2 | 4 | ||
H2S2+ | hydrogen disulfide cation | 1.350 | 1 | 3 |
1.350 | 2 | 4 | ||
NH2SH | Thiohydroxylamine | 1.340 | 2 | 3 |
H2CSH+ | Thioformaldehyde, protonated | 1.351 | 1 | 5 |
CH3SH | Methanethiol | 1.338 | 2 | 3 |
CH3SH+ | Methanethiol cation | 1.353 | 2 | 3 |
CH3SH2+ | protonated methylsulfide | 1.348 | 2 | 6 |
1.348 | 2 | 7 | ||
HSCN | thiocyanic acid | 1.340 | 1 | 4 |
HSSSH | trisulfane | 1.342 | 2 | 4 |
1.342 | 3 | 5 | ||
NHCHSH | Methanimidothioic acid | 1.341 | 3 | 6 |
CH3SSH | Hydrogen methyl disulfide | 1.343 | 3 | 4 |
HSCH2SH | Methanedithiol | 1.339 | 2 | 6 |
1.339 | 3 | 7 | ||
CH3CH2SH | ethanethiol | 1.339 | 3 | 9 |