Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP=FULLultrafine/6-31G*
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 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.375 | 0.188 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | C3H7SH | 1-Propanethiol | 1.125 |
Highest value | H2S- | Hydrogen sulfide anion | 2.328 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2S- | Hydrogen sulfide anion | 1.352 | 1 | 2 |
2.328 | 1 | 3 | ||
H2S | Hydrogen sulfide | 1.343 | 1 | 2 |
1.343 | 1 | 3 | ||
H2S+ | Hydrogen sulfide cation | 1.356 | 1 | 2 |
1.356 | 1 | 3 | ||
HSO+ | Sulfur Monoxide, S-protonated | 1.378 | 1 | 3 |
CH3SH | Methanethiol | 1.344 | 2 | 3 |
CH3SH+ | Methanethiol cation | 1.353 | 2 | 3 |
HSSSH | trisulfane | 1.348 | 2 | 4 |
1.348 | 3 | 5 | ||
NHCHSH | Methanimidothioic acid | 1.345 | 3 | 6 |
CH3SSH | Hydrogen methyl disulfide | 1.350 | 3 | 4 |
HSCH2SH | Methanedithiol | 1.344 | 2 | 6 |
1.344 | 3 | 7 | ||
CH3CH2SH | ethanethiol | 1.345 | 3 | 9 |
CH3CHSHCH3 | 2-Propanethiol | 1.347 | 2 | 4 |
C3H7SH | 1-Propanethiol | 1.125 | 11 | 12 |
CH2(SH)CH(CH3)CH3 | 1-Propanethiol, 2-methyl- | 1.345 | 5 | 6 |
CH3CH(SH)CH2CH3 | 2-Butanethiol | 1.347 | 1 | 2 |
C4H10S2 | 1,4-Butanedithiol | 1.345 | 1 | 7 |
1.345 | 2 | 8 | ||
C5H10S | Cyclopentanethiol | 1.346 | 15 | 16 |
C5H12S | 1-Pentanethiol | 1.346 | 1 | 2 |
C5H12S | 1-Butanethiol, 3-methyl- | 1.346 | 3 | 4 |
C5H12S | 1-Propanethiol, 2,2-dimethyl- | 1.345 | 4 | 5 |
C5H12S | 1-Butanethiol, 2-methyl- | 1.345 | 5 | 6 |
C5H12S | 2-Butanethiol, 3-methyl- | 1.344 | 9 | 10 |