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 |
PBE1PBE/6-31G**
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 | 1.60 | 1.65 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.328 | 0.114 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | O2+ | diatomic oxygen cation | 1.112 |
Highest value | O2-- | dioxygen dianion | 1.578 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2-- | dioxygen dianion | 1.578 | 1 | 2 |
O2- | oxygen diatomic anion | 1.335 | 1 | 2 |
O2 | Oxygen diatomic | 1.203 | 1 | 2 |
O2+ | diatomic oxygen cation | 1.112 | 1 | 2 |
HO2 | Hydroperoxy radical | 1.315 | 1 | 2 |
HO2+ | Hydroperoxy cation | 1.224 | 1 | 2 |
H2O2 | Hydrogen peroxide | 1.432 | 1 | 2 |
H2O2+ | Hydrogen peroxide cation | 1.296 | 1 | 2 |
H2OO | water oxide | 1.517 | 1 | 2 |
O3 | Ozone | 1.248 | 1 | 2 |
1.248 | 1 | 3 | ||
LiO2 | Lithium dioxide | 1.334 | 2 | 3 |
NaO2 | Sodium superoxide | 1.336 | 2 | 3 |
FOO+ | Fluorine dioxide cation | 1.139 | 1 | 2 |
O3H+ | protonated ozone | 1.371 | 1 | 2 |
1.176 | 1 | 3 | ||
H2O3 | Hydrogen trioxide | 1.409 | 1 | 2 |
1.409 | 1 | 3 | ||
ClOOCl | Dichlorine dioxide | 1.333 | 1 | 2 |
HOONO2 | peroxy nitric acid | 1.386 | 2 | 3 |
C2H4O3 | 1,2,3-trioxolane | 1.410 | 1 | 2 |
1.410 | 1 | 3 |