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/6-31G(2df,p)
20 | |||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.34 | 1.36 | 1.38 | 1.40 | 1.42 | 1.44 | 1.46 | 1.48 | 1.50 | 1.52 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.376 | 0.054 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH3SH | Methanethiol | 1.340 |
Highest value | Si3H8 | trisilane | 1.484 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
DS | Mercapto-d | 1.345 | 1 | 2 |
HS- | mercapto anion | 1.345 | 1 | 2 |
HS | Mercapto radical | 1.345 | 1 | 2 |
HS+ | sulfur monohydride cation | 1.366 | 1 | 2 |
H2S+ | Hydrogen sulfide cation | 1.359 | 1 | 2 |
1.359 | 1 | 3 | ||
H3S+ | Sulfonium cation | 1.354 | 1 | 2 |
1.354 | 1 | 3 | ||
1.354 | 1 | 4 | ||
HSO+ | Sulfur Monoxide, S-protonated | 1.386 | 1 | 3 |
H2S2 | Disulfane | 1.345 | 1 | 3 |
1.345 | 2 | 4 | ||
H2S2+ | hydrogen disulfide cation | 1.353 | 1 | 3 |
1.353 | 2 | 4 | ||
HOSH | hydrogen thioperoxide | 1.348 | 1 | 3 |
NH2SH | Thiohydroxylamine | 1.344 | 2 | 3 |
H2CSH+ | Thioformaldehyde, protonated | 1.353 | 1 | 5 |
CH3SH | Methanethiol | 1.340 | 2 | 3 |
CH3SH+ | Methanethiol cation | 1.355 | 2 | 3 |
CH3SH2+ | protonated methylsulfide | 1.350 | 2 | 6 |
1.350 | 2 | 7 | ||
HSCN | thiocyanic acid | 1.344 | 1 | 4 |
HSSSH | trisulfane | 1.346 | 2 | 4 |
1.346 | 3 | 5 | ||
NHCHSH | Methanimidothioic acid | 1.343 | 3 | 6 |
CH2CHSH | Ethenethiol | 1.342 | 3 | 7 |
CH3SSH | Hydrogen methyl disulfide | 1.346 | 3 | 4 |
HSCH2SH | Methanedithiol | 1.341 | 2 | 6 |
1.341 | 3 | 7 | ||
CH3CH2SH | ethanethiol | 1.342 | 3 | 9 |
Si3H8 | trisilane | 1.484 | 1 | 4 |
1.484 | 1 | 5 | ||
1.481 | 2 | 6 | ||
1.481 | 2 | 8 | ||
1.481 | 2 | 9 | ||
1.481 | 3 | 7 | ||
1.481 | 3 | 10 | ||
1.481 | 3 | 11 | ||
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 1.342 | 2 | 6 |
C4H9SH | 1-Butanethiol | 1.341 | 1 | 6 |