Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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LSDA/6-31G
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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 |
---|---|
1.391 | 0.117 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | O2+ | diatomic oxygen cation | 1.156 |
Highest value | HO2- | Hydroperoxy anion | 1.562 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2- | oxygen diatomic anion | 1.403 | 1 | 2 |
O2 | Oxygen diatomic | 1.256 | 1 | 2 |
O2+ | diatomic oxygen cation | 1.156 | 1 | 2 |
HO2- | Hydroperoxy anion | 1.562 | 1 | 2 |
HO2 | Hydroperoxy radical | 1.375 | 1 | 2 |
HO2+ | Hydroperoxy cation | 1.263 | 1 | 2 |
H2O2 | Hydrogen peroxide | 1.515 | 1 | 2 |
H2O2+ | Hydrogen peroxide cation | 1.369 | 1 | 2 |
H3O2+ | hydrogen peroxide, protonated | 1.491 | 1 | 2 |
O3 | Ozone | 1.321 | 1 | 2 |
1.321 | 1 | 3 | ||
ClOO | chloroperoxy radical | 1.260 | 2 | 3 |
ClOO+ | chloroperoxy cation | 1.210 | 2 | 3 |
O3H+ | protonated ozone | 1.549 | 1 | 2 |
1.206 | 1 | 3 | ||
H2O3 | Hydrogen trioxide | 1.481 | 1 | 2 |
1.481 | 1 | 3 | ||
CH3OO- | methylperoxy anion | 1.515 | 2 | 3 |
CH3OO | methylperoxy radical | 1.369 | 2 | 3 |
CH3OOH | Methyl peroxide | 1.518 | 2 | 3 |
FOOF | Perfluoroperoxide | 1.266 | 2 | 3 |
ClOOCl | Dichlorine dioxide | 1.297 | 1 | 2 |
C2H5OO | ethylperoxy radical | 1.368 | 3 | 4 |
CH3OOCH3 | dimethylperoxide | 1.524 | 1 | 2 |
HOONO2 | peroxy nitric acid | 1.434 | 2 | 3 |
C2H4O3 | 1,2,3-trioxolane | 1.458 | 1 | 2 |
1.458 | 1 | 3 | ||
C3H8O2 | Hydroperoxide, 1-methylethyl | 1.513 | 1 | 3 |