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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 | |
MP4/3-21G
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| 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | ||||||||||||||||||||
| bond lengths (Å) | ||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.645 | 0.070 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | SOF4 | Sulfur tetrafluoride oxide | 1.546 |
| Highest value | HSO4- | bisulfate anion | 1.806 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| SO- | sulfur monoxide anion | 1.761 | 1 | 2 |
| SO | Sulfur monoxide | 1.629 | 1 | 2 |
| HSO+ | Sulfur Monoxide, S-protonated | 1.648 | 1 | 2 |
| SOH+ | Sulfur Monoxide, protonated | 1.648 | 1 | 2 |
| HOSH | hydrogen thioperoxide | 1.805 | 1 | 2 |
| SO2- | Sulfur dioxide anion | 1.672 | 1 | 2 |
| 1.672 | 1 | 3 | ||
| SO2 | Sulfur dioxide | 1.638 | 1 | 2 |
| 1.638 | 1 | 3 | ||
| SO2+ | Sulfur dioxide cation | 1.627 | 1 | 2 |
| 1.627 | 1 | 3 | ||
| NSO | sulfinyl amidogen | 1.624 | 1 | 3 |
| ClSO | Sulfur chloride oxide | 1.628 | 2 | 3 |
| SO2H+ | protonated sulfur dioxide | 1.652 | 1 | 2 |
| 1.607 | 1 | 3 | ||
| SO3- | Sulfur trioxide anion | 1.634 | 1 | 2 |
| 1.634 | 1 | 3 | ||
| 1.634 | 1 | 4 | ||
| SO3 | Sulfur trioxide | 1.608 | 1 | 2 |
| 1.608 | 1 | 3 | ||
| 1.608 | 1 | 4 | ||
| SO3+ | Sulfur trioxide cation | 1.698 | 1 | 2 |
| 1.698 | 1 | 3 | ||
| 1.698 | 1 | 4 | ||
| F2SO | Thionyl Fluoride | 1.553 | 1 | 2 |
| HSO3 | Hydroxysulfonyl radical | 1.783 | 1 | 2 |
| 1.580 | 1 | 3 | ||
| 1.756 | 1 | 4 | ||
| H2SO3 | Sulfurous acid | 1.582 | 1 | 2 |
| 1.782 | 1 | 3 | ||
| 1.782 | 1 | 4 | ||
| SO4-- | sulfate | 1.618 | 1 | 2 |
| 1.618 | 1 | 3 | ||
| 1.618 | 1 | 4 | ||
| 1.618 | 1 | 5 | ||
| SO2F2 | Sulfuryl fluoride | 1.552 | 1 | 2 |
| 1.552 | 1 | 3 | ||
| HSO4- | bisulfate anion | 1.806 | 1 | 2 |
| 1.584 | 1 | 3 | ||
| 1.589 | 1 | 4 | ||
| 1.589 | 1 | 5 | ||
| C2H6O2S | Dimethyl sulfone | 1.593 | 1 | 2 |
| 1.593 | 1 | 3 | ||
| SOF4 | Sulfur tetrafluoride oxide | 1.546 | 1 | 2 |