Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP=FULLultrafine/STO-3G
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1.35 | 1.36 | 1.37 | 1.38 | 1.39 | 1.40 | 1.41 | 1.42 | 1.43 | 1.44 | 1.45 | 1.46 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.387 | 0.032 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH3CH2SH | ethanethiol | 1.355 |
Highest value | Si3H8 | trisilane | 1.442 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HS- | mercapto anion | 1.370 | 1 | 2 |
HS+ | sulfur monohydride cation | 1.403 | 1 | 2 |
H2S+ | Hydrogen sulfide cation | 1.390 | 1 | 2 |
1.390 | 1 | 3 | ||
H3S+ | Sulfonium cation | 1.378 | 1 | 2 |
1.378 | 1 | 3 | ||
1.378 | 1 | 4 | ||
HSO+ | Sulfur Monoxide, S-protonated | 1.413 | 1 | 3 |
H2S2 | Disulfane | 1.361 | 1 | 3 |
1.361 | 2 | 4 | ||
H2S2+ | hydrogen disulfide cation | 1.376 | 1 | 3 |
1.376 | 2 | 4 | ||
HOSH | hydrogen thioperoxide | 1.366 | 1 | 3 |
NH2SH | Thiohydroxylamine | 1.358 | 2 | 3 |
H2CSH+ | Thioformaldehyde, protonated | 1.381 | 1 | 5 |
CH3SH+ | Methanethiol cation | 1.385 | 2 | 3 |
CH3SH2+ | protonated methylsulfide | 1.375 | 2 | 6 |
1.375 | 2 | 7 | ||
HSCN | thiocyanic acid | 1.361 | 1 | 4 |
NHCHSH | Methanimidothioic acid | 1.357 | 3 | 6 |
CH2CHSH | Ethenethiol | 1.356 | 3 | 7 |
CH3SSH | Hydrogen methyl disulfide | 1.361 | 3 | 4 |
HSCH2SH | Methanedithiol | 1.355 | 2 | 6 |
1.355 | 3 | 7 | ||
CH3CH2SH | ethanethiol | 1.355 | 3 | 9 |
Si3H8 | trisilane | 1.442 | 1 | 4 |
1.442 | 1 | 5 | ||
1.440 | 2 | 6 | ||
1.440 | 3 | 7 | ||
1.440 | 2 | 8 | ||
1.440 | 2 | 9 | ||
1.440 | 3 | 10 | ||
1.440 | 3 | 11 | ||
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 1.355 | 2 | 6 |
C4H9SH | 1-Butanethiol | 1.355 | 1 | 6 |