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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 | |
M06-2X/cc-pVTZ
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| 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | ||||||||||||||||||
| bond lengths (Å) | |||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.481 | 0.074 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | SO2F2 | Sulfuryl fluoride | 1.408 |
| Highest value | HOSH | hydrogen thioperoxide | 1.664 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| SO | Sulfur monoxide | 1.486 | 1 | 2 |
| SO+ | sulfur monoxide cation | 1.416 | 1 | 2 |
| HSO+ | Sulfur Monoxide, S-protonated | 1.435 | 1 | 2 |
| SOH+ | Sulfur Monoxide, protonated | 1.534 | 1 | 2 |
| HOSH | hydrogen thioperoxide | 1.664 | 1 | 2 |
| SO2 | Sulfur dioxide | 1.435 | 1 | 2 |
| 1.435 | 1 | 3 | ||
| SSO | Disulfur monoxide | 1.457 | 1 | 2 |
| NSO | sulfinyl amidogen | 1.459 | 1 | 3 |
| ClSO | Sulfur chloride oxide | 1.468 | 2 | 3 |
| SO2H+ | protonated sulfur dioxide | 1.526 | 1 | 2 |
| 1.410 | 1 | 3 | ||
| SO3 | Sulfur trioxide | 1.426 | 1 | 2 |
| 1.426 | 1 | 3 | ||
| 1.426 | 1 | 4 | ||
| F2SO | Thionyl Fluoride | 1.424 | 1 | 2 |
| SOCl2 | thionyl chloride | 1.437 | 1 | 2 |
| HSO3 | Hydroxysulfonyl radical | 1.606 | 1 | 2 |
| 1.449 | 1 | 3 | ||
| 1.560 | 1 | 4 | ||
| H2SO3 | Sulfurous acid | 1.459 | 1 | 2 |
| 1.621 | 1 | 3 | ||
| 1.621 | 1 | 4 | ||
| CH3SOCH3 | Dimethyl sulfoxide | 1.496 | 1 | 2 |
| SO2F2 | Sulfuryl fluoride | 1.408 | 1 | 2 |
| 1.408 | 1 | 3 | ||
| HSO4- | bisulfate anion | 1.658 | 1 | 2 |
| 1.452 | 1 | 3 | ||
| 1.460 | 1 | 4 | ||
| 1.460 | 1 | 5 | ||
| CH3SO2NH2 | methanesulfonamide | 1.444 | 2 | 4 |
| 1.444 | 2 | 5 | ||
| C2H6O2S | Dimethyl sulfone | 1.449 | 1 | 2 |
| 1.449 | 1 | 3 | ||
| MgSO4 | Magnesium Sulfate | 1.589 | 2 | 3 |
| 1.589 | 2 | 4 | ||
| 1.437 | 2 | 5 | ||
| 1.437 | 2 | 6 | ||
| SOF4 | Sulfur tetrafluoride oxide | 1.417 | 1 | 2 |