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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 | |
BLYP/6-31G
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| 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | ||||||||||||||||||||||
| bond lengths (Å) | |||||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.693 | 0.085 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | SO+ | sulfur monoxide cation | 1.589 |
| Highest value | HSO4- | bisulfate anion | 1.949 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| SO- | sulfur monoxide anion | 1.795 | 1 | 2 |
| SO | Sulfur monoxide | 1.668 | 1 | 2 |
| SO+ | sulfur monoxide cation | 1.589 | 1 | 2 |
| HSO+ | Sulfur Monoxide, S-protonated | 1.631 | 1 | 2 |
| SOH+ | Sulfur Monoxide, protonated | 1.700 | 1 | 2 |
| HOSH | hydrogen thioperoxide | 1.856 | 1 | 2 |
| SO2- | Sulfur dioxide anion | 1.728 | 1 | 2 |
| 1.728 | 1 | 3 | ||
| SO2 | Sulfur dioxide | 1.644 | 1 | 2 |
| 1.644 | 1 | 3 | ||
| SO2+ | Sulfur dioxide cation | 1.654 | 1 | 2 |
| 1.654 | 1 | 3 | ||
| SSO | Disulfur monoxide | 1.662 | 1 | 2 |
| NSO | sulfinyl amidogen | 1.674 | 1 | 3 |
| ClSO | Sulfur chloride oxide | 1.649 | 2 | 3 |
| SO2H+ | protonated sulfur dioxide | 1.766 | 1 | 2 |
| 1.600 | 1 | 3 | ||
| SO3- | Sulfur trioxide anion | 1.708 | 1 | 2 |
| 1.708 | 1 | 3 | ||
| 1.708 | 1 | 4 | ||
| SO3 | Sulfur trioxide | 1.645 | 1 | 2 |
| 1.645 | 1 | 3 | ||
| 1.645 | 1 | 4 | ||
| SO3+ | Sulfur trioxide cation | 1.668 | 1 | 2 |
| 1.668 | 1 | 3 | ||
| 1.668 | 1 | 4 | ||
| F2SO | Thionyl Fluoride | 1.602 | 1 | 2 |
| SOCl2 | thionyl chloride | 1.623 | 1 | 2 |
| HSO3 | Hydroxysulfonyl radical | 1.901 | 1 | 2 |
| 1.670 | 1 | 3 | ||
| 1.672 | 1 | 4 | ||
| H2SO3 | Sulfurous acid | 1.642 | 1 | 2 |
| 1.869 | 1 | 3 | ||
| 1.869 | 1 | 4 | ||
| CH3SOCH3 | Dimethyl sulfoxide | 1.689 | 1 | 2 |
| SO4-- | sulfate | 1.703 | 1 | 2 |
| 1.703 | 1 | 3 | ||
| 1.703 | 1 | 4 | ||
| 1.703 | 1 | 5 | ||
| SO2F2 | Sulfuryl fluoride | 1.613 | 1 | 2 |
| 1.613 | 1 | 3 | ||
| SO2Cl2 | Sulfuryl chloride | 1.629 | 1 | 2 |
| 1.629 | 1 | 3 | ||
| HSO4- | bisulfate anion | 1.949 | 1 | 2 |
| 1.653 | 1 | 3 | ||
| 1.662 | 1 | 4 | ||
| 1.662 | 1 | 5 | ||
| HSO3F | Fluorosulfonic acid | 1.840 | 1 | 3 |
| 1.625 | 3 | 5 | ||
| 1.613 | 3 | 6 | ||
| H2SO4 | Sulfuric acid | 1.627 | 1 | 2 |
| 1.627 | 1 | 3 | ||
| 1.860 | 1 | 4 | ||
| 1.860 | 1 | 5 | ||
| CH3SO2NH2 | methanesulfonamide | 1.653 | 2 | 4 |
| 1.653 | 2 | 5 | ||
| C2H6O2S | Dimethyl sulfone | 1.658 | 1 | 2 |
| 1.658 | 1 | 3 | ||
| MgSO4 | Magnesium Sulfate | 1.891 | 2 | 3 |
| 1.891 | 2 | 4 | ||
| 1.635 | 2 | 5 | ||
| 1.635 | 2 | 6 | ||
| SOF4 | Sulfur tetrafluoride oxide | 1.603 | 1 | 2 |
| C3H4O2S | 2H-Thiete-1,1-dioxide | 1.655 | 1 | 2 |
| 1.655 | 1 | 3 | ||
| C4H6OS | Vinyl sulfoxide | 1.696 | 1 | 2 |
| C3H8O2S | (Methylsulfonyl)ethane | 1.661 | 12 | 13 |
| 1.659 | 12 | 14 | ||
| C4H10OS | Diethyl sulfoxide | 1.695 | 14 | 15 |