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/aug-cc-pVQZ
14 | ||||||||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.20 | 1.40 | 1.60 | 1.80 | 2.00 | 2.20 | 2.40 | 2.60 | 2.80 | 3.00 | 3.20 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.435 | 0.367 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH3CH2SH | ethanethiol | 1.327 |
Highest value | H2S- | Hydrogen sulfide anion | 2.807 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HS- | mercapto anion | 1.334 | 1 | 2 |
HS | Mercapto radical | 1.331 | 1 | 2 |
HS+ | sulfur monohydride cation | 1.349 | 1 | 2 |
H2S- | Hydrogen sulfide anion | 1.333 | 1 | 2 |
2.807 | 1 | 3 | ||
H2S+ | Hydrogen sulfide cation | 1.344 | 1 | 2 |
1.344 | 1 | 3 | ||
H3S+ | Sulfonium cation | 1.339 | 1 | 2 |
1.339 | 1 | 3 | ||
1.339 | 1 | 4 | ||
HS2 | Thiosulfeno radical | 1.332 | 2 | 3 |
H2S2+ | hydrogen disulfide cation | 1.337 | 1 | 3 |
1.337 | 2 | 4 | ||
CH3SH+ | Methanethiol cation | 1.339 | 2 | 3 |
CH3CH2SH | ethanethiol | 1.327 | 3 | 9 |