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/cc-pVDZ
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 | 2.30 | 2.40 | 2.50 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.415 | 0.257 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH3CH2SH | ethanethiol | 1.339 |
Highest value | H2S- | Hydrogen sulfide anion | 2.411 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
DS | Mercapto-d | 1.344 | 1 | 2 |
HS- | mercapto anion | 1.354 | 1 | 2 |
HS | Mercapto radical | 1.344 | 1 | 2 |
HS+ | sulfur monohydride cation | 1.360 | 1 | 2 |
H2S- | Hydrogen sulfide anion | 1.349 | 1 | 2 |
2.411 | 1 | 3 | ||
H2S+ | Hydrogen sulfide cation | 1.354 | 1 | 2 |
1.354 | 1 | 3 | ||
H3S+ | Sulfonium cation | 1.349 | 1 | 2 |
1.349 | 1 | 3 | ||
1.349 | 1 | 4 | ||
HS2 | Thiosulfeno radical | 1.343 | 2 | 3 |
H2S2+ | hydrogen disulfide cation | 1.347 | 1 | 3 |
1.347 | 2 | 4 | ||
CH3SH+ | Methanethiol cation | 1.349 | 2 | 3 |
CH3CH2SH | ethanethiol | 1.339 | 3 | 9 |