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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-pVDZ
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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 |
|---|---|
| 1.507 | 0.077 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | SO2H+ | protonated sulfur dioxide | 1.430 |
| Highest value | HSO4- | bisulfate anion | 1.694 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| SO | Sulfur monoxide | 1.510 | 1 | 2 |
| SO+ | sulfur monoxide cation | 1.434 | 1 | 2 |
| HSO+ | Sulfur Monoxide, S-protonated | 1.458 | 1 | 2 |
| SOH+ | Sulfur Monoxide, protonated | 1.556 | 1 | 2 |
| HOSH | hydrogen thioperoxide | 1.688 | 1 | 2 |
| SO2 | Sulfur dioxide | 1.460 | 1 | 2 |
| 1.460 | 1 | 3 | ||
| SSO | Disulfur monoxide | 1.481 | 1 | 2 |
| NSO | sulfinyl amidogen | 1.486 | 1 | 3 |
| ClSO | Sulfur chloride oxide | 1.490 | 2 | 3 |
| SO2H+ | protonated sulfur dioxide | 1.555 | 1 | 2 |
| 1.430 | 1 | 3 | ||
| SO3 | Sulfur trioxide | 1.449 | 1 | 2 |
| 1.449 | 1 | 3 | ||
| 1.449 | 1 | 4 | ||
| F2SO | Thionyl Fluoride | 1.444 | 1 | 2 |
| HSO3 | Hydroxysulfonyl radical | 1.626 | 1 | 2 |
| 1.465 | 1 | 3 | ||
| 1.583 | 1 | 4 | ||
| H2SO3 | Sulfurous acid | 1.480 | 1 | 2 |
| 1.651 | 1 | 3 | ||
| 1.651 | 1 | 4 | ||
| CH3SOCH3 | Dimethyl sulfoxide | 1.520 | 1 | 2 |
| SO2F2 | Sulfuryl fluoride | 1.433 | 1 | 2 |
| 1.433 | 1 | 3 | ||
| HSO4- | bisulfate anion | 1.694 | 1 | 2 |
| 1.475 | 1 | 3 | ||
| 1.484 | 1 | 4 | ||
| 1.484 | 1 | 5 | ||
| CH3SO2NH2 | methanesulfonamide | 1.468 | 2 | 4 |
| 1.468 | 2 | 5 | ||
| C2H6O2S | Dimethyl sulfone | 1.473 | 1 | 2 |
| 1.473 | 1 | 3 | ||
| MgSO4 | Magnesium Sulfate | 1.628 | 2 | 3 |
| 1.628 | 2 | 4 | ||
| 1.459 | 2 | 5 | ||
| 1.459 | 2 | 6 | ||
| SOF4 | Sulfur tetrafluoride oxide | 1.439 | 1 | 2 |