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 |
ROMP2/6-31G
5 | ||||||||||||||||||||||
4 | ||||||||||||||||||||||
3 | ||||||||||||||||||||||
2 | ||||||||||||||||||||||
1 | ||||||||||||||||||||||
0 | ||||||||||||||||||||||
1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | ||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.781 | 0.089 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | H2CS+ | thioformaldehyde cation | 1.655 |
Highest value | CH3SH+ | Methanethiol cation | 1.896 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2CS+ | thioformaldehyde cation | 1.655 | 1 | 2 |
CH3SH+ | Methanethiol cation | 1.896 | 1 | 2 |
CS2- | Carbon disulfide anion | 1.712 | 1 | 2 |
1.712 | 1 | 3 | ||
OCS+ | Carbonyl sulfide cation | 1.744 | 1 | 3 |
SCN | thiocyanato radical | 1.753 | 1 | 2 |
CH3SCH3+ | dimethyl sulfide cation | 1.888 | 1 | 2 |
1.888 | 1 | 3 |