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 |
B97D3/TZVP
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
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 | 1.70 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.361 | 0.133 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | O2+ | diatomic oxygen cation | 1.118 |
Highest value | O2-- | dioxygen dianion | 1.640 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2-- | dioxygen dianion | 1.640 | 1 | 2 |
O2- | oxygen diatomic anion | 1.369 | 1 | 2 |
O2 | Oxygen diatomic | 1.218 | 1 | 2 |
O2+ | diatomic oxygen cation | 1.118 | 1 | 2 |
HO2- | Hydroperoxy anion | 1.552 | 1 | 2 |
HO2 | Hydroperoxy radical | 1.341 | 1 | 2 |
HO2+ | Hydroperoxy cation | 1.238 | 1 | 2 |
H2O2 | Hydrogen peroxide | 1.476 | 1 | 2 |
H2O2+ | Hydrogen peroxide cation | 1.328 | 1 | 2 |
H2OO | water oxide | 1.560 | 1 | 2 |
H3O2+ | hydrogen peroxide, protonated | 1.477 | 1 | 2 |
O3- | Ozone anion | 1.377 | 1 | 2 |
1.377 | 1 | 3 | ||
O3 | Ozone | 1.275 | 1 | 2 |
1.275 | 1 | 3 | ||
O3+ | Ozone cation | 1.230 | 1 | 2 |
1.230 | 1 | 3 | ||
LiO2 | Lithium dioxide | 1.362 | 2 | 3 |
NaO2 | Sodium superoxide | 1.367 | 2 | 3 |
FOO | Dioxygen monofluoride radical | 1.195 | 1 | 2 |
FOO+ | Fluorine dioxide cation | 1.131 | 1 | 2 |
ClOO | chloroperoxy radical | 1.211 | 2 | 3 |
ClOO+ | chloroperoxy cation | 1.164 | 2 | 3 |
O3H+ | protonated ozone | 1.507 | 1 | 2 |
1.164 | 1 | 3 | ||
CH2O2 | Dioxirane | 1.518 | 4 | 5 |
H2O3 | Hydrogen trioxide | 1.452 | 1 | 2 |
1.452 | 1 | 3 | ||
CH3OO- | methylperoxy anion | 1.499 | 2 | 3 |
CH3OO | methylperoxy radical | 1.329 | 2 | 3 |
CH3OO+ | methylperoxy cation | 1.216 | 2 | 3 |
CH3OOH | Methyl peroxide | 1.483 | 2 | 3 |
FOOF | Perfluoroperoxide | 1.192 | 2 | 3 |
ClOOCl | Dichlorine dioxide | 1.241 | 1 | 2 |
HOCH2OOH | hydroxy methyl peroxide | 1.479 | 3 | 4 |
C2H5OO | ethylperoxy radical | 1.328 | 3 | 4 |
CH3OOCH3 | dimethylperoxide | 1.497 | 1 | 2 |
HOONO2 | peroxy nitric acid | 1.401 | 2 | 3 |
CH3C(O)OO | acetyl peroxy radical | 1.330 | 4 | 5 |
C2H4O3 | trioxolane124 | 1.492 | 4 | 5 |
C2H4O3 | 1,2,3-trioxolane | 1.467 | 1 | 2 |
1.467 | 1 | 3 | ||
C3H8O2 | Hydroperoxide, 1-methylethyl | 1.480 | 1 | 3 |