| |
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 | |
QCISD(T)=FULL/6-31G*
| 6 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||||
| 5 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||||
| 4 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||||||
| 3 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||||||
| 2 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||||||
| 1 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||||||||
| 0 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||||||||||||
| 1.42 | 1.44 | 1.46 | 1.48 | 1.50 | 1.52 | 1.54 | 1.56 | 1.58 | 1.60 | 1.62 | 1.64 | 1.66 | ||||||||||||||||||||||||||||
| bond lengths (Å) | ||||||||||||||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.500 | 0.061 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | SOF4 | Sulfur tetrafluoride oxide | 1.439 |
| Highest value | H2SO3 | Sulfurous acid | 1.657 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| SO | Sulfur monoxide | 1.522 | 1 | 2 |
| HSO+ | Sulfur Monoxide, S-protonated | 1.483 | 1 | 2 |
| SOH+ | Sulfur Monoxide, protonated | 1.574 | 1 | 2 |
| SO2 | Sulfur dioxide | 1.471 | 1 | 2 |
| 1.471 | 1 | 3 | ||
| SSO | Disulfur monoxide | 1.499 | 1 | 2 |
| NSO | sulfinyl amidogen | 1.491 | 1 | 3 |
| ClSO | Sulfur chloride oxide | 1.499 | 2 | 3 |
| SO2H+ | protonated sulfur dioxide | 1.569 | 1 | 2 |
| 1.446 | 1 | 3 | ||
| SO3 | Sulfur trioxide | 1.456 | 1 | 2 |
| 1.456 | 1 | 3 | ||
| 1.456 | 1 | 4 | ||
| H2SO3 | Sulfurous acid | 1.480 | 1 | 2 |
| 1.657 | 1 | 3 | ||
| 1.657 | 1 | 4 | ||
| CH3SO2NH2 | methanesulfonamide | 1.466 | 2 | 4 |
| 1.466 | 2 | 5 | ||
| C2H6O2S | Dimethyl sulfone | 1.471 | 1 | 2 |
| 1.471 | 1 | 3 | ||
| SOF4 | Sulfur tetrafluoride oxide | 1.439 | 1 | 2 |