Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROHF/6-31+G**
8 | |||||||||||||||||||||||||||||||
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1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.33 | 1.33 | 1.33 | 1.33 | 1.33 | 1.34 | 1.34 | 1.34 | 1.34 | 1.34 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.333 | 0.004 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH3CH2SH | ethanethiol | 1.327 |
Highest value | HS+ | sulfur monohydride cation | 1.341 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
DS | Mercapto-d | 1.331 | 1 | 2 |
HS- | mercapto anion | 1.339 | 1 | 2 |
HS | Mercapto radical | 1.331 | 1 | 2 |
HS+ | sulfur monohydride cation | 1.341 | 1 | 2 |
H2S+ | Hydrogen sulfide cation | 1.340 | 1 | 2 |
1.340 | 1 | 3 | ||
H3S+ | Sulfonium cation | 1.331 | 1 | 2 |
1.331 | 1 | 3 | ||
1.331 | 1 | 4 | ||
HS2 | Thiosulfeno radical | 1.329 | 2 | 3 |
H2S2+ | hydrogen disulfide cation | 1.331 | 1 | 3 |
1.331 | 2 | 4 | ||
CH3SH+ | Methanethiol cation | 1.333 | 2 | 3 |
CH3CH2SH | ethanethiol | 1.327 | 3 | 9 |