Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
CCSD=FULL/aug-cc-pVQZ
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.33 | 1.33 | 1.34 | 1.34 | 1.35 | 1.35 | 1.36 | 1.36 | 1.37 | 1.37 | 1.38 | 1.38 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.346 | 0.010 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH3SH | Methanethiol | 1.335 |
Highest value | HSO+ | Sulfur Monoxide, S-protonated | 1.377 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HS- | mercapto anion | 1.342 | 1 | 2 |
HS | Mercapto radical | 1.339 | 1 | 2 |
HS+ | sulfur monohydride cation | 1.362 | 1 | 2 |
H2S- | Hydrogen sulfide anion | 1.344 | 1 | 2 |
1.344 | 1 | 3 | ||
H2S | Hydrogen sulfide | 1.335 | 1 | 2 |
1.335 | 1 | 3 | ||
H2S+ | Hydrogen sulfide cation | 1.355 | 1 | 2 |
1.355 | 1 | 3 | ||
H3S+ | Sulfonium cation | 1.349 | 1 | 2 |
1.349 | 1 | 3 | ||
1.349 | 1 | 4 | ||
HS2 | Thiosulfeno radical | 1.344 | 2 | 3 |
HSO+ | Sulfur Monoxide, S-protonated | 1.377 | 1 | 3 |
H2S2 | Disulfane | 1.338 | 1 | 3 |
1.338 | 2 | 4 | ||
H2S2+ | hydrogen disulfide cation | 1.348 | 1 | 3 |
1.348 | 2 | 4 | ||
HOSH | hydrogen thioperoxide | 1.340 | 1 | 3 |
H2CSH+ | Thioformaldehyde, protonated | 1.347 | 1 | 5 |
CH3SH | Methanethiol | 1.335 | 2 | 3 |
NHCHSH | Methanimidothioic acid | 1.337 | 3 | 6 |