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 |
ROMP2/TZVP
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.58 | 1.60 | 1.62 | 1.64 | 1.66 | 1.68 | 1.70 | 1.72 | 1.74 | 1.76 | 1.78 | 1.80 | 1.82 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.711 | 0.086 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | H2CS+ | thioformaldehyde cation | 1.596 |
Highest value | CH3SH+ | Methanethiol cation | 1.797 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2CS+ | thioformaldehyde cation | 1.596 | 1 | 2 |
CH3SH+ | Methanethiol cation | 1.797 | 1 | 2 |
CS2- | Carbon disulfide anion | 1.642 | 1 | 2 |
1.642 | 1 | 3 | ||
CH3SCH3+ | dimethyl sulfide cation | 1.794 | 1 | 2 |
1.794 | 1 | 3 |