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 |
LSDA/6-31G**
7 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.327 | 0.103 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | O2+ | diatomic oxygen cation | 1.126 |
Highest value | HO2- | Hydroperoxy anion | 1.488 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2- | oxygen diatomic anion | 1.332 | 1 | 2 |
O2 | Oxygen diatomic | 1.214 | 1 | 2 |
O2+ | diatomic oxygen cation | 1.126 | 1 | 2 |
HO2- | Hydroperoxy anion | 1.488 | 1 | 2 |
HO2 | Hydroperoxy radical | 1.315 | 1 | 2 |
HO2+ | Hydroperoxy cation | 1.225 | 1 | 2 |
H2O2 | Hydrogen peroxide | 1.434 | 1 | 2 |
H2O2+ | Hydrogen peroxide cation | 1.309 | 1 | 2 |
H3O2+ | hydrogen peroxide, protonated | 1.430 | 1 | 2 |
O3 | Ozone | 1.245 | 1 | 2 |
1.245 | 1 | 3 | ||
ClOO | chloroperoxy radical | 1.215 | 2 | 3 |
ClOO+ | chloroperoxy cation | 1.176 | 2 | 3 |
O3H+ | protonated ozone | 1.427 | 1 | 2 |
1.177 | 1 | 3 | ||
H2O3 | Hydrogen trioxide | 1.412 | 1 | 2 |
1.412 | 1 | 3 | ||
CH3OO- | methylperoxy anion | 1.443 | 2 | 3 |
CH3OO | methylperoxy radical | 1.308 | 2 | 3 |
CH3OO+ | methylperoxy cation | 1.219 | 2 | 3 |
CH3OOH | Methyl peroxide | 1.434 | 2 | 3 |
FOOF | Perfluoroperoxide | 1.220 | 2 | 3 |
ClOOCl | Dichlorine dioxide | 1.260 | 1 | 2 |
C2H5OO | ethylperoxy radical | 1.307 | 3 | 4 |
CH3OOCH3 | dimethylperoxide | 1.450 | 1 | 2 |
HOONO2 | peroxy nitric acid | 1.394 | 2 | 3 |
C2H4O3 | 1,2,3-trioxolane | 1.411 | 1 | 2 |
1.411 | 1 | 3 | ||
C3H8O2 | Hydroperoxide, 1-methylethyl | 1.435 | 1 | 3 |