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 |
ROHF/aug-cc-pVQZ
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.672 | 0.107 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CS2+ | Carbon disulfide cation | 1.531 |
Highest value | CH3CH2SH | ethanethiol | 1.822 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2CS- | thioformaldehyde anion | 1.593 | 1 | 2 |
H2CS+ | thioformaldehyde cation | 1.590 | 1 | 2 |
CH3SH+ | Methanethiol cation | 1.805 | 1 | 2 |
CS2- | Carbon disulfide anion | 1.629 | 1 | 2 |
1.629 | 1 | 3 | ||
CS2+ | Carbon disulfide cation | 1.531 | 1 | 2 |
1.531 | 1 | 3 | ||
OCS+ | Carbonyl sulfide cation | 1.671 | 1 | 3 |
CH3CH2SH | ethanethiol | 1.822 | 2 | 3 |
CH3SCH3+ | dimethyl sulfide cation | 1.793 | 1 | 2 |
1.793 | 1 | 3 |