Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD=FULL/aug-cc-pVQZ
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1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.279 | 0.113 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | O2+ | diatomic oxygen cation | 1.103 |
Highest value | O2-- | dioxygen dianion | 1.516 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2-- | dioxygen dianion | 1.516 | 1 | 2 |
O2- | oxygen diatomic anion | 1.329 | 1 | 2 |
O2 | Oxygen diatomic | 1.194 | 1 | 2 |
O2+ | diatomic oxygen cation | 1.103 | 1 | 2 |
HO2 | Hydroperoxy radical | 1.317 | 1 | 2 |
HO2+ | Hydroperoxy cation | 1.221 | 1 | 2 |
H2O2 | Hydrogen peroxide | 1.431 | 1 | 2 |
H2O2+ | Hydrogen peroxide cation | 1.294 | 1 | 2 |
O3 | Ozone | 1.241 | 1 | 2 |
1.241 | 1 | 3 | ||
LiO2 | Lithium dioxide | 1.331 | 2 | 3 |
FOO+ | Fluorine dioxide cation | 1.129 | 1 | 2 |