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 |
M06-2X/STO-3G
7 | ||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.379 | 0.074 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | O2+ | diatomic oxygen cation | 1.217 |
Highest value | H2OO | water oxide | 1.516 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2-- | dioxygen dianion | 1.507 | 1 | 2 |
O2- | oxygen diatomic anion | 1.348 | 1 | 2 |
O2 | Oxygen diatomic | 1.258 | 1 | 2 |
O2+ | diatomic oxygen cation | 1.217 | 1 | 2 |
HO2 | Hydroperoxy radical | 1.361 | 1 | 2 |
HO2+ | Hydroperoxy cation | 1.322 | 1 | 2 |
H2O2 | Hydrogen peroxide | 1.437 | 1 | 2 |
H2O2+ | Hydrogen peroxide cation | 1.361 | 1 | 2 |
H2OO | water oxide | 1.516 | 1 | 2 |
H3O2+ | hydrogen peroxide, protonated | 1.462 | 1 | 2 |
O3 | Ozone | 1.323 | 1 | 2 |
1.323 | 1 | 3 | ||
LiO2 | Lithium dioxide | 1.349 | 2 | 3 |
NaO2 | Sodium superoxide | 1.367 | 2 | 3 |
FOO+ | Fluorine dioxide cation | 1.284 | 1 | 2 |
O3H+ | protonated ozone | 1.418 | 1 | 2 |
1.286 | 1 | 3 | ||
H2O3 | Hydrogen trioxide | 1.431 | 1 | 2 |
1.431 | 1 | 3 | ||
FOOF | Perfluoroperoxide | 1.425 | 2 | 3 |
ClOOCl | Dichlorine dioxide | 1.387 | 1 | 2 |
C2H5OO | ethylperoxy radical | 1.359 | 3 | 4 |
HOONO2 | peroxy nitric acid | 1.411 | 2 | 3 |
C2H4O3 | 1,2,3-trioxolane | 1.449 | 1 | 2 |
1.449 | 1 | 3 |