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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/6-31G
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| 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 | 0.068 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | HSO3 | Hydroxysulfonyl radical | 1.525 |
| Highest value | HSO4- | bisulfate anion | 1.794 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| SO | Sulfur monoxide | 1.612 | 1 | 2 |
| SO+ | sulfur monoxide cation | 1.531 | 1 | 2 |
| HSO+ | Sulfur Monoxide, S-protonated | 1.579 | 1 | 2 |
| SOH+ | Sulfur Monoxide, protonated | 1.639 | 1 | 2 |
| HOSH | hydrogen thioperoxide | 1.787 | 1 | 2 |
| SO2 | Sulfur dioxide | 1.584 | 1 | 2 |
| 1.584 | 1 | 3 | ||
| SSO | Disulfur monoxide | 1.608 | 1 | 2 |
| NSO | sulfinyl amidogen | 1.646 | 1 | 3 |
| ClSO | Sulfur chloride oxide | 1.616 | 2 | 3 |
| SO2H+ | protonated sulfur dioxide | 1.666 | 1 | 2 |
| 1.553 | 1 | 3 | ||
| SO3 | Sulfur trioxide | 1.590 | 1 | 2 |
| 1.590 | 1 | 3 | ||
| 1.590 | 1 | 4 | ||
| F2SO | Thionyl Fluoride | 1.562 | 1 | 2 |
| HSO3 | Hydroxysulfonyl radical | 1.684 | 1 | 2 |
| 1.525 | 1 | 3 | ||
| 1.663 | 1 | 4 | ||
| H2SO3 | Sulfurous acid | 1.613 | 1 | 2 |
| 1.755 | 1 | 3 | ||
| 1.755 | 1 | 4 | ||
| CH3SOCH3 | Dimethyl sulfoxide | 1.676 | 1 | 2 |
| SO2F2 | Sulfuryl fluoride | 1.575 | 1 | 2 |
| 1.575 | 1 | 3 | ||
| HSO4- | bisulfate anion | 1.794 | 1 | 2 |
| 1.611 | 1 | 3 | ||
| 1.619 | 1 | 4 | ||
| 1.619 | 1 | 5 | ||
| CH3SO2NH2 | methanesulfonamide | 1.623 | 2 | 4 |
| 1.623 | 2 | 5 | ||
| C2H6O2S | Dimethyl sulfone | 1.631 | 1 | 2 |
| 1.631 | 1 | 3 | ||
| MgSO4 | Magnesium Sulfate | 1.755 | 2 | 3 |
| 1.755 | 2 | 4 | ||
| 1.600 | 2 | 5 | ||
| 1.600 | 2 | 6 | ||
| SOF4 | Sulfur tetrafluoride oxide | 1.576 | 1 | 2 |