Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP2/aug-cc-pVQZ
25 | ||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.32 | 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 |
---|---|
1.375 | 0.057 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH3SH | Methanethiol | 1.334 |
Highest value | Si3H8 | trisilane | 1.481 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HS- | mercapto anion | 1.340 | 1 | 2 |
HS | Mercapto radical | 1.337 | 1 | 2 |
HS+ | sulfur monohydride cation | 1.359 | 1 | 2 |
H2S- | Hydrogen sulfide anion | 1.343 | 1 | 2 |
1.343 | 1 | 3 | ||
H2S+ | Hydrogen sulfide cation | 1.353 | 1 | 2 |
1.353 | 1 | 3 | ||
H3S+ | Sulfonium cation | 1.349 | 1 | 2 |
1.349 | 1 | 3 | ||
1.349 | 1 | 4 | ||
HS2 | Thiosulfeno radical | 1.345 | 2 | 3 |
HSO+ | Sulfur Monoxide, S-protonated | 1.378 | 1 | 3 |
H2S2 | Disulfane | 1.338 | 1 | 3 |
1.338 | 2 | 4 | ||
H2S2+ | hydrogen disulfide cation | 1.349 | 1 | 3 |
1.349 | 2 | 4 | ||
HOSH | hydrogen thioperoxide | 1.340 | 1 | 3 |
NH2SH | Thiohydroxylamine | 1.337 | 2 | 3 |
H2CSH+ | Thioformaldehyde, protonated | 1.348 | 1 | 5 |
CH3SH | Methanethiol | 1.334 | 2 | 3 |
CH3SH+ | Methanethiol cation | 1.349 | 2 | 3 |
NHCHSH | Methanimidothioic acid | 1.338 | 3 | 6 |
CH2CHSH | Ethenethiol | 1.336 | 3 | 7 |
CH3SSH | Hydrogen methyl disulfide | 1.340 | 3 | 4 |
HSCH2SH | Methanedithiol | 1.336 | 2 | 6 |
1.336 | 3 | 7 | ||
CH3CH2SH | ethanethiol | 1.336 | 3 | 9 |
Si3H8 | trisilane | 1.481 | 1 | 4 |
1.481 | 1 | 5 | ||
1.478 | 2 | 6 | ||
1.479 | 2 | 8 | ||
1.479 | 2 | 9 | ||
1.478 | 3 | 7 | ||
1.479 | 3 | 10 | ||
1.479 | 3 | 11 |