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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 | |
B1B95/cc-pVDZ
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| 1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | ||||||||||||||||||||||||||
| bond lengths (Å) | |||||||||||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.342 | 0.122 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | O2+ | diatomic oxygen cation | 1.104 |
| Highest value | O2-- | dioxygen dianion | 1.596 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| O2-- | dioxygen dianion | 1.596 | 1 | 2 |
| O2- | oxygen diatomic anion | 1.337 | 1 | 2 |
| O2 | Oxygen diatomic | 1.196 | 1 | 2 |
| O2+ | diatomic oxygen cation | 1.104 | 1 | 2 |
| HO2- | Hydroperoxy anion | 1.506 | 1 | 2 |
| HO2 | Hydroperoxy radical | 1.317 | 1 | 2 |
| HO2+ | Hydroperoxy cation | 1.213 | 1 | 2 |
| H2O2 | Hydrogen peroxide | 1.432 | 1 | 2 |
| H2O2+ | Hydrogen peroxide cation | 1.292 | 1 | 2 |
| H2OO | water oxide | 1.537 | 1 | 2 |
| H3O2+ | hydrogen peroxide, protonated | 1.438 | 1 | 2 |
| O3 | Ozone | 1.243 | 1 | 2 |
| 1.243 | 1 | 3 | ||
| LiO2 | Lithium dioxide | 1.330 | 2 | 3 |
| NaO2 | Sodium superoxide | 1.333 | 2 | 3 |
| FOO+ | Fluorine dioxide cation | 1.124 | 1 | 2 |
| ClOO | chloroperoxy radical | 1.187 | 2 | 3 |
| ClOO+ | chloroperoxy cation | 1.160 | 2 | 3 |
| O3H+ | protonated ozone | 1.375 | 1 | 2 |
| 1.165 | 1 | 3 | ||
| CH2O2 | Dioxirane | 1.479 | 4 | 5 |
| H2O3 | Hydrogen trioxide | 1.408 | 1 | 2 |
| 1.408 | 1 | 3 | ||
| CH3OO- | methylperoxy anion | 1.462 | 2 | 3 |
| CH3OO+ | methylperoxy cation | 1.191 | 2 | 3 |
| CH2OOH | CH2OOH radical | 1.427 | 2 | 3 |
| CH3OOH | Methyl peroxide | 1.436 | 2 | 3 |
| FOOF | Perfluoroperoxide | 1.241 | 2 | 3 |
| ClOOCl | Dichlorine dioxide | 1.315 | 1 | 2 |
| C2H5OO | ethylperoxy radical | 1.301 | 3 | 4 |
| CH3OOCH3 | dimethylperoxide | 1.443 | 1 | 2 |
| HOONO2 | peroxy nitric acid | 1.383 | 2 | 3 |
| C2H4O3 | trioxolane124 | 1.438 | 4 | 5 |
| C2H4O3 | 1,2,3-trioxolane | 1.408 | 1 | 2 |
| 1.408 | 1 | 3 | ||
| C3H8O2 | Hydroperoxide, 1-methylethyl | 1.436 | 1 | 3 |