| |
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 | |
wB97X-D/6-31G
| 14 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||
| 12 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||
| 10 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||
| 8 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||
| 6 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||
| 4 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||
| 2 | |
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||
| 0 | |
|
|
|
|
|
|
|
|
|
|||||||||||||||
| 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | ||||||||||||||||||
| bond lengths (Å) | |||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.631 | 0.064 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | SO+ | sulfur monoxide cation | 1.539 |
| Highest value | HOSH | hydrogen thioperoxide | 1.797 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| SO | Sulfur monoxide | 1.618 | 1 | 2 |
| SO+ | sulfur monoxide cation | 1.539 | 1 | 2 |
| HSO+ | Sulfur Monoxide, S-protonated | 1.585 | 1 | 2 |
| SOH+ | Sulfur Monoxide, protonated | 1.647 | 1 | 2 |
| HOSH | hydrogen thioperoxide | 1.797 | 1 | 2 |
| SO2 | Sulfur dioxide | 1.591 | 1 | 2 |
| 1.591 | 1 | 3 | ||
| SSO | Disulfur monoxide | 1.613 | 1 | 2 |
| NSO | sulfinyl amidogen | 1.649 | 1 | 3 |
| ClSO | Sulfur chloride oxide | 1.618 | 2 | 3 |
| SO2H+ | protonated sulfur dioxide | 1.679 | 1 | 2 |
| 1.557 | 1 | 3 | ||
| SO3 | Sulfur trioxide | 1.596 | 1 | 2 |
| 1.596 | 1 | 3 | ||
| 1.596 | 1 | 4 | ||
| CH3SOCH3 | Dimethyl sulfoxide | 1.675 | 1 | 2 |
| CH3SO2NH2 | methanesulfonamide | 1.624 | 2 | 4 |
| 1.624 | 2 | 5 | ||
| C2H6O2S | Dimethyl sulfone | 1.632 | 1 | 2 |
| 1.632 | 1 | 3 | ||
| MgSO4 | Magnesium Sulfate | 1.774 | 2 | 3 |
| 1.774 | 2 | 4 | ||
| 1.601 | 2 | 5 | ||
| 1.601 | 2 | 6 | ||
| SOF4 | Sulfur tetrafluoride oxide | 1.574 | 1 | 2 |