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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 | |
ROMP2/6-31+G**
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| 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 |
|---|---|
| 1.689 | 0.077 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | H2CS+ | thioformaldehyde cation | 1.594 |
| Highest value | CH3SH+ | Methanethiol cation | 1.787 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| H2CS+ | thioformaldehyde cation | 1.594 | 1 | 2 |
| CH3SH+ | Methanethiol cation | 1.787 | 1 | 2 |
| CS2- | Carbon disulfide anion | 1.635 | 1 | 2 |
| 1.635 | 1 | 3 | ||
| OCS+ | Carbonyl sulfide cation | 1.643 | 1 | 3 |
| SCN | thiocyanato radical | 1.649 | 1 | 2 |
| CH3SCH3+ | dimethyl sulfide cation | 1.785 | 1 | 2 |
| 1.785 | 1 | 3 |