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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 | |
B3LYPultrafine/cc-pVDZ
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| 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | ||||||||||||||||||||
| bond lengths (Å) | ||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.526 | 0.082 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | SO2H+ | protonated sulfur dioxide | 1.449 |
| Highest value | HSO4- | bisulfate anion | 1.732 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| SO | Sulfur monoxide | 1.529 | 1 | 2 |
| SO+ | sulfur monoxide cation | 1.454 | 1 | 2 |
| HSO+ | Sulfur Monoxide, S-protonated | 1.474 | 1 | 2 |
| SOH+ | Sulfur Monoxide, protonated | 1.574 | 1 | 2 |
| HOSH | hydrogen thioperoxide | 1.709 | 1 | 2 |
| SO2 | Sulfur dioxide | 1.481 | 1 | 2 |
| 1.481 | 1 | 3 | ||
| SSO | Disulfur monoxide | 1.502 | 1 | 2 |
| NSO | sulfinyl amidogen | 1.505 | 1 | 3 |
| ClSO | Sulfur chloride oxide | 1.507 | 2 | 3 |
| SO2H+ | protonated sulfur dioxide | 1.580 | 1 | 2 |
| 1.449 | 1 | 3 | ||
| SO3 | Sulfur trioxide | 1.468 | 1 | 2 |
| 1.468 | 1 | 3 | ||
| 1.468 | 1 | 4 | ||
| F2SO | Thionyl Fluoride | 1.458 | 1 | 2 |
| H2SO3 | Sulfurous acid | 1.493 | 1 | 2 |
| 1.681 | 1 | 3 | ||
| 1.681 | 1 | 4 | ||
| CH3SOCH3 | Dimethyl sulfoxide | 1.530 | 1 | 2 |
| HSO4- | bisulfate anion | 1.732 | 1 | 2 |
| 1.491 | 1 | 3 | ||
| 1.499 | 1 | 4 | ||
| 1.499 | 1 | 5 | ||
| CH3SO2NH2 | methanesulfonamide | 1.482 | 2 | 4 |
| 1.482 | 2 | 5 | ||
| C2H6O2S | Dimethyl sulfone | 1.486 | 1 | 2 |
| 1.486 | 1 | 3 | ||
| MgSO4 | Magnesium Sulfate | 1.660 | 2 | 3 |
| 1.660 | 2 | 4 | ||
| 1.473 | 2 | 5 | ||
| 1.473 | 2 | 6 | ||
| SOF4 | Sulfur tetrafluoride oxide | 1.451 | 1 | 2 |