Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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M06-2X/6-311+G(3df,2p)
16 | |||||||||||||||||||||||||||||||
14 | |||||||||||||||||||||||||||||||
12 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
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 |
---|---|
1.378 | 0.157 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | H2S | Hydrogen sulfide | 1.336 |
Highest value | H2S- | Hydrogen sulfide anion | 2.097 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2S- | Hydrogen sulfide anion | 1.336 | 1 | 2 |
2.097 | 1 | 3 | ||
H2S | Hydrogen sulfide | 1.336 | 1 | 2 |
1.336 | 1 | 3 | ||
H2S+ | Hydrogen sulfide cation | 1.356 | 1 | 2 |
1.356 | 1 | 3 | ||
HSO+ | Sulfur Monoxide, S-protonated | 1.383 | 1 | 3 |
H2S2 | Disulfane | 1.340 | 1 | 3 |
1.340 | 2 | 4 | ||
H2S2+ | hydrogen disulfide cation | 1.350 | 1 | 3 |
1.350 | 2 | 4 | ||
NH2SH | Thiohydroxylamine | 1.340 | 2 | 3 |
CH3SH | Methanethiol | 1.336 | 2 | 3 |
CH3SH+ | Methanethiol cation | 1.351 | 2 | 3 |
HSSSH | trisulfane | 1.341 | 2 | 4 |
1.341 | 3 | 5 | ||
NHCHSH | Methanimidothioic acid | 1.339 | 3 | 6 |
CH3SSH | Hydrogen methyl disulfide | 1.342 | 3 | 4 |
HSCH2SH | Methanedithiol | 1.338 | 2 | 6 |
1.338 | 3 | 7 | ||
CH3CH2SH | ethanethiol | 1.338 | 3 | 9 |
C4H9SH | 1-Butanethiol | 1.337 | 1 | 6 |