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 |
CCSD(T)=FULL/aug-cc-pVTZ
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.369 | 0.221 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | O2+ | diatomic oxygen cation | 1.117 |
Highest value | O3H+ | protonated ozone | 2.171 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2-- | dioxygen dianion | 1.565 | 1 | 2 |
O2- | oxygen diatomic anion | 1.349 | 1 | 2 |
O2 | Oxygen diatomic | 1.208 | 1 | 2 |
O2+ | diatomic oxygen cation | 1.117 | 1 | 2 |
HO2 | Hydroperoxy radical | 1.332 | 1 | 2 |
HO2+ | Hydroperoxy cation | 1.233 | 1 | 2 |
H2O2 | Hydrogen peroxide | 1.455 | 1 | 2 |
H2O2+ | Hydrogen peroxide cation | 1.313 | 1 | 2 |
H2OO | water oxide | 1.535 | 1 | 2 |
H3O2+ | hydrogen peroxide, protonated | 1.457 | 1 | 2 |
O3 | Ozone | 1.269 | 1 | 2 |
1.269 | 1 | 3 | ||
LiO2 | Lithium dioxide | 1.352 | 2 | 3 |
NaO2 | Sodium superoxide | 1.354 | 2 | 3 |
FOO+ | Fluorine dioxide cation | 1.131 | 1 | 2 |
O3H+ | protonated ozone | 1.185 | 1 | 2 |
2.171 | 1 | 3 | ||
H2O3 | Hydrogen trioxide | 1.428 | 1 | 2 |
1.428 | 1 | 3 | ||
FOOF | Perfluoroperoxide | 1.227 | 2 | 3 |