Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CID/6-311+G(3df,2p)
9 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
7 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.32 | 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 |
---|---|
1.339 | 0.012 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | C4H9SH | 1-Butanethiol | 1.326 |
Highest value | HSO+ | Sulfur Monoxide, S-protonated | 1.368 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HS- | mercapto anion | 1.340 | 1 | 2 |
HS+ | sulfur monohydride cation | 1.360 | 1 | 2 |
H2S+ | Hydrogen sulfide cation | 1.352 | 1 | 2 |
1.352 | 1 | 3 | ||
H3S+ | Sulfonium cation | 1.346 | 1 | 2 |
1.346 | 1 | 3 | ||
1.346 | 1 | 4 | ||
HSO+ | Sulfur Monoxide, S-protonated | 1.368 | 1 | 3 |
HOSH | hydrogen thioperoxide | 1.334 | 1 | 3 |
NH2SH | Thiohydroxylamine | 1.332 | 2 | 3 |
HSCN | thiocyanic acid | 1.331 | 1 | 4 |
NHCHSH | Methanimidothioic acid | 1.330 | 3 | 6 |
CH2CHSH | Ethenethiol | 1.330 | 3 | 7 |
CH3SSH | Hydrogen methyl disulfide | 1.332 | 3 | 4 |
HSCH2SH | Methanedithiol | 1.329 | 2 | 6 |
1.329 | 3 | 7 | ||
CH3CH2SH | ethanethiol | 1.329 | 3 | 9 |
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 1.328 | 2 | 6 |
C4H9SH | 1-Butanethiol | 1.326 | 1 | 6 |