Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B1B95/CEP-31G*
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 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.315 | 0.110 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | O2+ | diatomic oxygen cation | 1.135 |
Highest value | CH2O2 | Dioxirane | 1.485 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2 | Oxygen diatomic | 1.221 | 1 | 2 |
O2+ | diatomic oxygen cation | 1.135 | 1 | 2 |
HO2 | Hydroperoxy radical | 1.328 | 1 | 2 |
H2O2 | Hydrogen peroxide | 1.441 | 1 | 2 |
O3 | Ozone | 1.266 | 1 | 2 |
1.266 | 1 | 3 | ||
FOO | Dioxygen monofluoride radical | 1.215 | 1 | 2 |
ClOO | chloroperoxy radical | 1.213 | 2 | 3 |
CH2O2 | Dioxirane | 1.485 | 4 | 5 |
CH3OO | methylperoxy radical | 1.322 | 2 | 3 |
CH3OOH | Methyl peroxide | 1.444 | 2 | 3 |
C3H8O2 | Hydroperoxide, 1-methylethyl | 1.442 | 1 | 3 |