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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 | |
MP4=FULL/aug-cc-pVDZ
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| 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | ||||||||||||||||||
| bond lengths (Å) | |||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.543 | 0.080 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | SOF4 | Sulfur tetrafluoride oxide | 1.462 |
| Highest value | HSO4- | bisulfate anion | 1.736 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| SO | Sulfur monoxide | 1.545 | 1 | 2 |
| SO+ | sulfur monoxide cation | 1.505 | 1 | 2 |
| HSO+ | Sulfur Monoxide, S-protonated | 1.509 | 1 | 2 |
| SOH+ | Sulfur Monoxide, protonated | 1.595 | 1 | 2 |
| HOSH | hydrogen thioperoxide | 1.726 | 1 | 2 |
| SO2 | Sulfur dioxide | 1.520 | 1 | 2 |
| 1.520 | 1 | 3 | ||
| NSO | sulfinyl amidogen | 1.501 | 1 | 3 |
| ClSO | Sulfur chloride oxide | 1.487 | 2 | 3 |
| SO2H+ | protonated sulfur dioxide | 1.602 | 1 | 2 |
| 1.483 | 1 | 3 | ||
| SO3 | Sulfur trioxide | 1.492 | 1 | 2 |
| 1.492 | 1 | 3 | ||
| 1.492 | 1 | 4 | ||
| F2SO | Thionyl Fluoride | 1.476 | 1 | 2 |
| H2SO3 | Sulfurous acid | 1.509 | 1 | 2 |
| 1.694 | 1 | 3 | ||
| 1.694 | 1 | 4 | ||
| HSO4- | bisulfate anion | 1.736 | 1 | 2 |
| 1.503 | 1 | 3 | ||
| 1.513 | 1 | 4 | ||
| 1.513 | 1 | 5 | ||
| C2H6O2S | Dimethyl sulfone | 1.502 | 1 | 2 |
| 1.502 | 1 | 3 | ||
| SOF4 | Sulfur tetrafluoride oxide | 1.462 | 1 | 2 |