Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3PW91/6-31+G**
25 | ||||||||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.00 | 1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.379 | 0.117 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNS | Sulfur imide | 1.032 |
Highest value | H2S- | Hydrogen sulfide anion | 2.092 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
DS | Mercapto-d | 1.351 | 1 | 2 |
HS- | mercapto anion | 1.354 | 1 | 2 |
HS | Mercapto radical | 1.351 | 1 | 2 |
HS+ | sulfur monohydride cation | 1.370 | 1 | 2 |
H2S- | Hydrogen sulfide anion | 1.348 | 1 | 2 |
2.092 | 1 | 3 | ||
H2S | Hydrogen sulfide | 1.346 | 1 | 2 |
1.346 | 1 | 3 | ||
H2S+ | Hydrogen sulfide cation | 1.363 | 1 | 2 |
1.363 | 1 | 3 | ||
D2S | Hydrogen sulfide-d2 | 1.346 | 1 | 2 |
1.346 | 1 | 3 | ||
H3S+ | Sulfonium cation | 1.357 | 1 | 2 |
1.357 | 1 | 3 | ||
1.357 | 1 | 4 | ||
HNS | Sulfur imide | 1.032 | 1 | 3 |
HS2 | Thiosulfeno radical | 1.359 | 2 | 3 |
HSO+ | Sulfur Monoxide, S-protonated | 1.391 | 1 | 3 |
H2S2 | Disulfane | 1.351 | 1 | 3 |
1.351 | 2 | 4 | ||
H2S2+ | hydrogen disulfide cation | 1.357 | 1 | 3 |
1.357 | 2 | 4 | ||
HOSH | hydrogen thioperoxide | 1.354 | 1 | 3 |
NH2SH | Thiohydroxylamine | 1.350 | 2 | 3 |
H2CSH+ | Thioformaldehyde, protonated | 1.357 | 1 | 5 |
CH3SH | Methanethiol | 1.346 | 2 | 3 |
CH3SH+ | Methanethiol cation | 1.359 | 2 | 3 |
CH3SH2+ | protonated methylsulfide | 1.354 | 2 | 6 |
1.354 | 2 | 7 | ||
HSCN | thiocyanic acid | 1.349 | 1 | 4 |
HSSSH | trisulfane | 1.351 | 2 | 4 |
1.351 | 3 | 5 | ||
NHCHSH | Methanimidothioic acid | 1.348 | 3 | 6 |
CH2CHSH | Ethenethiol | 1.347 | 3 | 7 |
CH3SSH | Hydrogen methyl disulfide | 1.352 | 3 | 4 |
HSCH2SH | Methanedithiol | 1.346 | 2 | 6 |
1.346 | 3 | 7 | ||
CH3CH2SH | ethanethiol | 1.347 | 3 | 9 |
Si3H8 | trisilane | 1.492 | 1 | 4 |
1.492 | 1 | 5 | ||
1.489 | 2 | 6 | ||
1.489 | 3 | 7 | ||
1.489 | 2 | 8 | ||
1.489 | 2 | 9 | ||
1.489 | 3 | 10 | ||
1.489 | 3 | 11 | ||
CH2SHCH2SH | 1,2-Ethanedithiol | 1.346 | 3 | 5 |
1.346 | 4 | 6 | ||
CH3CHSHCH3 | 2-Propanethiol | 1.349 | 2 | 4 |
C3H7SH | 1-Propanethiol | 1.346 | 11 | 12 |
C3H8S2 | 1,3-Propanedithiol | 1.346 | 6 | 8 |
1.346 | 7 | 9 | ||
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 1.347 | 2 | 6 |
C4H9SH | 1-Butanethiol | 1.346 | 1 | 6 |
CH2(SH)CH(CH3)CH3 | 1-Propanethiol, 2-methyl- | 1.346 | 5 | 6 |
CH3CH(SH)CH2CH3 | 2-Butanethiol | 1.348 | 1 | 2 |