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 |
BLYP/6-31G*
12 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.15 | 1.20 | 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 |
---|---|
1.371 | 0.112 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | FOO+ | Fluorine dioxide cation | 1.163 |
Highest value | O2-- | dioxygen dianion | 1.683 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2-- | dioxygen dianion | 1.683 | 1 | 2 |
O2- | oxygen diatomic anion | 1.361 | 1 | 2 |
O2 | Oxygen diatomic | 1.240 | 1 | 2 |
O2+ | diatomic oxygen cation | 1.172 | 1 | 2 |
HO2- | Hydroperoxy anion | 1.431 | 1 | 2 |
HO2 | Hydroperoxy radical | 1.351 | 1 | 2 |
HO2+ | Hydroperoxy cation | 1.254 | 1 | 2 |
H2O2 | Hydrogen peroxide | 1.494 | 1 | 2 |
H2O2+ | Hydrogen peroxide cation | 1.317 | 1 | 2 |
H2OO | water oxide | 1.597 | 1 | 2 |
H3O2+ | hydrogen peroxide, protonated | 1.459 | 1 | 2 |
O3- | Ozone anion | 1.312 | 1 | 2 |
1.312 | 1 | 3 | ||
O3 | Ozone | 1.265 | 1 | 2 |
1.265 | 1 | 3 | ||
O3+ | Ozone cation | 1.237 | 1 | 2 |
1.237 | 1 | 3 | ||
LiO2 | Lithium dioxide | 1.384 | 2 | 3 |
NaO2 | Sodium superoxide | 1.387 | 2 | 3 |
FOO | Dioxygen monofluoride radical | 1.222 | 1 | 2 |
FOO+ | Fluorine dioxide cation | 1.163 | 1 | 2 |
ClOO | chloroperoxy radical | 1.291 | 2 | 3 |
ClOO+ | chloroperoxy cation | 1.249 | 2 | 3 |
O3H+ | protonated ozone | 1.516 | 1 | 2 |
1.194 | 1 | 3 | ||
CH2O2 | Dioxirane | 1.506 | 4 | 5 |
H2O3 | Hydrogen trioxide | 1.446 | 1 | 2 |
1.446 | 1 | 3 | ||
CH3OO- | methylperoxy anion | 1.406 | 2 | 3 |
CH3OO | methylperoxy radical | 1.337 | 2 | 3 |
CH3OO+ | methylperoxy cation | 1.273 | 2 | 3 |
CH2OOH | CH2OOH radical | 1.451 | 2 | 3 |
CH3OOH | Methyl peroxide | 1.456 | 2 | 3 |
FOOF | Perfluoroperoxide | 1.343 | 2 | 3 |
ClOOCl | Dichlorine dioxide | 1.370 | 1 | 2 |
HOCH2OOH | hydroxy methyl peroxide | 1.457 | 3 | 4 |
C2H5OO | ethylperoxy radical | 1.336 | 3 | 4 |
CH3OOCH3 | dimethylperoxide | 1.465 | 1 | 2 |
HOONO2 | peroxy nitric acid | 1.420 | 2 | 3 |
CH3C(O)OO | acetyl peroxy radical | 1.404 | 4 | 5 |
C2H4O3 | trioxolane124 | 1.457 | 4 | 5 |
C2H4O3 | 1,2,3-trioxolane | 1.445 | 1 | 2 |
1.445 | 1 | 3 | ||
C3H8O2 | Hydroperoxide, 1-methylethyl | 1.457 | 1 | 3 |