Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/3-21G*
40 | |||||||||||||||||||||||||||||||
35 | |||||||||||||||||||||||||||||||
30 | |||||||||||||||||||||||||||||||
25 | |||||||||||||||||||||||||||||||
20 | |||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.00 | 1.20 | 1.40 | 1.60 | 1.80 | 2.00 | 2.20 | 2.40 | 2.60 | 2.80 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.409 | 0.183 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNS | Sulfur imide | 1.071 |
Highest value | H2S- | Hydrogen sulfide anion | 2.559 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HS- | mercapto anion | 1.368 | 1 | 2 |
HS | Mercapto radical | 1.363 | 1 | 2 |
HS+ | sulfur monohydride cation | 1.379 | 1 | 2 |
H2S- | Hydrogen sulfide anion | 1.354 | 1 | 2 |
2.559 | 1 | 3 | ||
H2S | Hydrogen sulfide | 1.358 | 1 | 2 |
1.358 | 1 | 3 | ||
H2S+ | Hydrogen sulfide cation | 1.373 | 1 | 2 |
1.373 | 1 | 3 | ||
D2S | Hydrogen sulfide-d2 | 1.357 | 1 | 2 |
1.357 | 1 | 3 | ||
H3S+ | Sulfonium cation | 1.368 | 1 | 2 |
1.368 | 1 | 3 | ||
1.368 | 1 | 4 | ||
HNS | Sulfur imide | 1.071 | 1 | 3 |
HS2 | Thiosulfeno radical | 1.378 | 2 | 3 |
HSO+ | Sulfur Monoxide, S-protonated | 1.405 | 1 | 3 |
H2S2 | Disulfane | 1.366 | 1 | 3 |
1.366 | 2 | 4 | ||
H2S2+ | hydrogen disulfide cation | 1.369 | 1 | 3 |
1.369 | 2 | 4 | ||
HOSH | hydrogen thioperoxide | 1.374 | 1 | 3 |
NH2SH | Thiohydroxylamine | 1.389 | 2 | 3 |
H2CSH+ | Thioformaldehyde, protonated | 1.369 | 1 | 5 |
CH3SH | Methanethiol | 1.359 | 2 | 3 |
CH3SH+ | Methanethiol cation | 1.371 | 2 | 3 |
CH3SH2+ | protonated methylsulfide | 1.366 | 2 | 6 |
1.366 | 2 | 7 | ||
HSCN | thiocyanic acid | 1.362 | 1 | 4 |
HSSSH | trisulfane | 1.365 | 2 | 4 |
1.365 | 3 | 5 | ||
NHCHSH | Methanimidothioic acid | 1.361 | 3 | 6 |
CH2CHSH | Ethenethiol | 1.360 | 3 | 7 |
CH3SSH | Hydrogen methyl disulfide | 1.368 | 3 | 4 |
HSCH2SH | Methanedithiol | 1.359 | 2 | 6 |
1.359 | 3 | 7 | ||
CH3CH2SH | ethanethiol | 1.360 | 3 | 9 |
Si3H8 | trisilane | 1.504 | 1 | 4 |
1.504 | 1 | 5 | ||
1.502 | 2 | 6 | ||
1.502 | 3 | 7 | ||
1.501 | 2 | 8 | ||
1.501 | 2 | 9 | ||
1.501 | 3 | 10 | ||
1.501 | 3 | 11 | ||
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 1.360 | 2 | 6 |
C4H9SH | 1-Butanethiol | 1.359 | 1 | 6 |