Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD=FULL/6-311+G(3df,2p)
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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 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.345 | 0.010 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HSCH2SH | Methanedithiol | 1.337 |
Highest value | HSO+ | Sulfur Monoxide, S-protonated | 1.376 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HS- | mercapto anion | 1.342 | 1 | 2 |
HS+ | sulfur monohydride cation | 1.361 | 1 | 2 |
H2S+ | Hydrogen sulfide cation | 1.354 | 1 | 2 |
1.354 | 1 | 3 | ||
H3S+ | Sulfonium cation | 1.348 | 1 | 2 |
1.348 | 1 | 3 | ||
1.348 | 1 | 4 | ||
HSO+ | Sulfur Monoxide, S-protonated | 1.376 | 1 | 3 |
HOSH | hydrogen thioperoxide | 1.341 | 1 | 3 |
NH2SH | Thiohydroxylamine | 1.338 | 2 | 3 |
HSCN | thiocyanic acid | 1.338 | 1 | 4 |
NHCHSH | Methanimidothioic acid | 1.338 | 3 | 6 |
CH2CHSH | Ethenethiol | 1.337 | 3 | 7 |
CH3SSH | Hydrogen methyl disulfide | 1.341 | 3 | 4 |
HSCH2SH | Methanedithiol | 1.337 | 2 | 6 |
1.337 | 3 | 7 | ||
CH3CH2SH | ethanethiol | 1.337 | 3 | 9 |
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 1.338 | 2 | 6 |
C4H9SH | 1-Butanethiol | 1.337 | 1 | 6 |