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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 | |
PBE1PBE/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 |
|---|---|
| 1.514 | 0.078 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | SO2H+ | protonated sulfur dioxide | 1.440 |
| Highest value | HSO4- | bisulfate anion | 1.706 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| SO | Sulfur monoxide | 1.517 | 1 | 2 |
| SO+ | sulfur monoxide cation | 1.444 | 1 | 2 |
| HSO+ | Sulfur Monoxide, S-protonated | 1.465 | 1 | 2 |
| SOH+ | Sulfur Monoxide, protonated | 1.562 | 1 | 2 |
| HOSH | hydrogen thioperoxide | 1.692 | 1 | 2 |
| SO2 | Sulfur dioxide | 1.470 | 1 | 2 |
| 1.470 | 1 | 3 | ||
| SSO | Disulfur monoxide | 1.491 | 1 | 2 |
| NSO | sulfinyl amidogen | 1.494 | 1 | 3 |
| ClSO | Sulfur chloride oxide | 1.497 | 2 | 3 |
| SO2H+ | protonated sulfur dioxide | 1.565 | 1 | 2 |
| 1.440 | 1 | 3 | ||
| SO3 | Sulfur trioxide | 1.457 | 1 | 2 |
| 1.457 | 1 | 3 | ||
| 1.457 | 1 | 4 | ||
| F2SO | Thionyl Fluoride | 1.450 | 1 | 2 |
| H2SO3 | Sulfurous acid | 1.485 | 1 | 2 |
| 1.661 | 1 | 3 | ||
| 1.661 | 1 | 4 | ||
| CH3SOCH3 | Dimethyl sulfoxide | 1.520 | 1 | 2 |
| HSO4- | bisulfate anion | 1.706 | 1 | 2 |
| 1.481 | 1 | 3 | ||
| 1.489 | 1 | 4 | ||
| 1.489 | 1 | 5 | ||
| CH3SO2NH2 | methanesulfonamide | 1.473 | 2 | 4 |
| 1.473 | 2 | 5 | ||
| C2H6O2S | Dimethyl sulfone | 1.477 | 1 | 2 |
| 1.477 | 1 | 3 | ||
| MgSO4 | Magnesium Sulfate | 1.638 | 2 | 3 |
| 1.638 | 2 | 4 | ||
| 1.464 | 2 | 5 | ||
| 1.464 | 2 | 6 | ||
| SOF4 | Sulfur tetrafluoride oxide | 1.443 | 1 | 2 |