Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYPultrafine/cc-pVDZ
35 | |||||||||||||||||||||||||||||||||||||
30 | |||||||||||||||||||||||||||||||||||||
25 | |||||||||||||||||||||||||||||||||||||
20 | |||||||||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.411 | 0.138 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | H2S | Hydrogen sulfide | 1.358 |
Highest value | H2S- | Hydrogen sulfide anion | 2.250 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HS- | mercapto anion | 1.370 | 1 | 2 |
HS | Mercapto radical | 1.363 | 1 | 2 |
HS+ | sulfur monohydride cation | 1.386 | 1 | 2 |
H2S- | Hydrogen sulfide anion | 1.362 | 1 | 2 |
2.250 | 1 | 3 | ||
H2S | Hydrogen sulfide | 1.358 | 1 | 2 |
1.358 | 1 | 3 | ||
H2S+ | Hydrogen sulfide cation | 1.378 | 1 | 2 |
1.378 | 1 | 3 | ||
H3S+ | Sulfonium cation | 1.371 | 1 | 2 |
1.371 | 1 | 3 | ||
1.371 | 1 | 4 | ||
HS2 | Thiosulfeno radical | 1.372 | 2 | 3 |
HSO+ | Sulfur Monoxide, S-protonated | 1.408 | 1 | 3 |
H2S2 | Disulfane | 1.363 | 1 | 3 |
1.363 | 2 | 4 | ||
H2S2+ | hydrogen disulfide cation | 1.370 | 1 | 3 |
1.370 | 2 | 4 | ||
HOSH | hydrogen thioperoxide | 1.368 | 1 | 3 |
NH2SH | Thiohydroxylamine | 1.363 | 2 | 3 |
H2CSH+ | Thioformaldehyde, protonated | 1.372 | 1 | 5 |
CH3SH | Methanethiol | 1.358 | 2 | 3 |
CH3SH+ | Methanethiol cation | 1.374 | 2 | 3 |
CH3SH2+ | protonated methylsulfide | 1.368 | 2 | 6 |
1.368 | 2 | 7 | ||
HSCN | thiocyanic acid | 1.361 | 1 | 4 |
HSSSH | trisulfane | 1.364 | 2 | 4 |
1.364 | 3 | 5 | ||
NHCHSH | Methanimidothioic acid | 1.360 | 3 | 6 |
CH2CHSH | Ethenethiol | 1.359 | 3 | 7 |
CH3SSH | Hydrogen methyl disulfide | 1.365 | 3 | 4 |
HSCH2SH | Methanedithiol | 1.359 | 2 | 6 |
1.359 | 3 | 7 | ||
CH3CH2SH | ethanethiol | 1.359 | 3 | 9 |
Si3H8 | trisilane | 1.500 | 1 | 4 |
1.500 | 1 | 5 | ||
1.498 | 2 | 6 | ||
1.498 | 3 | 7 | ||
1.498 | 2 | 8 | ||
1.498 | 2 | 9 | ||
1.498 | 3 | 10 | ||
1.498 | 3 | 11 | ||
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 1.359 | 2 | 6 |
C4H9SH | 1-Butanethiol | 1.358 | 1 | 6 |