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 |
B2PLYP=FULL/aug-cc-pVTZ
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 |
---|---|
1.320 | 0.123 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | O2+ | diatomic oxygen cation | 1.122 |
Highest value | O2-- | dioxygen dianion | 1.551 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2-- | dioxygen dianion | 1.551 | 1 | 2 |
O2- | oxygen diatomic anion | 1.354 | 1 | 2 |
O2 | Oxygen diatomic | 1.214 | 1 | 2 |
O2+ | diatomic oxygen cation | 1.122 | 1 | 2 |
HO2 | Hydroperoxy radical | 1.328 | 1 | 2 |
HO2+ | Hydroperoxy cation | 1.230 | 1 | 2 |
H2O2 | Hydrogen peroxide | 1.453 | 1 | 2 |
H2OO | water oxide | 1.527 | 1 | 2 |
O3 | Ozone | 1.275 | 1 | 2 |
1.275 | 1 | 3 | ||
LiO2 | Lithium dioxide | 1.356 | 2 | 3 |
NaO2 | Sodium superoxide | 1.360 | 2 | 3 |
FOO+ | Fluorine dioxide cation | 1.129 | 1 | 2 |
O3H+ | protonated ozone | 1.376 | 1 | 2 |
1.191 | 1 | 3 | ||
ClOOCl | Dichlorine dioxide | 1.386 | 1 | 2 |