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 |
MP2=FULL/3-21G
9 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
7 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.473 | 0.090 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HO2+ | Hydroperoxy cation | 1.288 |
Highest value | O2-- | dioxygen dianion | 1.660 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2-- | dioxygen dianion | 1.660 | 1 | 2 |
O2- | oxygen diatomic anion | 1.469 | 1 | 2 |
O2 | Oxygen diatomic | 1.392 | 1 | 2 |
HO2- | Hydroperoxy anion | 1.575 | 1 | 2 |
HO2 | Hydroperoxy radical | 1.406 | 1 | 2 |
HO2+ | Hydroperoxy cation | 1.288 | 1 | 2 |
H2O2 | Hydrogen peroxide | 1.544 | 1 | 2 |
H2O2+ | Hydrogen peroxide cation | 1.485 | 1 | 2 |
H2OO | water oxide | 1.608 | 1 | 2 |
H3O2+ | hydrogen peroxide, protonated | 1.534 | 1 | 2 |
O3 | Ozone | 1.389 | 1 | 2 |
1.389 | 1 | 3 | ||
LiO2 | Lithium dioxide | 1.488 | 2 | 3 |
NaO2 | Sodium superoxide | 1.485 | 2 | 3 |
FOO+ | Fluorine dioxide cation | 1.296 | 1 | 2 |
ClOO | chloroperoxy radical | 1.417 | 2 | 3 |
ClOO+ | chloroperoxy cation | 1.348 | 2 | 3 |
O3H+ | protonated ozone | 1.354 | 1 | 2 |
1.482 | 1 | 3 | ||
CH2O2 | Dioxirane | 1.614 | 4 | 5 |
H2O3 | Hydrogen trioxide | 1.526 | 1 | 2 |
1.526 | 1 | 3 | ||
CH3OO- | methylperoxy anion | 1.559 | 2 | 3 |
CH3OO | methylperoxy radical | 1.400 | 2 | 3 |
CH3OO+ | methylperoxy cation | 1.356 | 2 | 3 |
CH3OOH | Methyl peroxide | 1.545 | 2 | 3 |
FOOF | Perfluoroperoxide | 1.498 | 2 | 3 |
ClOOCl | Dichlorine dioxide | 1.508 | 1 | 2 |
C2H5OO | ethylperoxy radical | 1.400 | 3 | 4 |
CH3OOCH3 | dimethylperoxide | 1.546 | 1 | 2 |
HOONO2 | peroxy nitric acid | 1.498 | 2 | 3 |
C2H4O3 | trioxolane124 | 1.555 | 4 | 5 |
C2H4O3 | 1,2,3-trioxolane | 1.476 | 1 | 2 |
1.476 | 1 | 3 |