Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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LSDA/TZVP
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.317 | 0.094 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | O3H+ | protonated ozone | 1.160 |
Highest value | O3H+ | protonated ozone | 1.445 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2- | oxygen diatomic anion | 1.342 | 1 | 2 |
O2 | Oxygen diatomic | 1.206 | 1 | 2 |
HO2 | Hydroperoxy radical | 1.313 | 1 | 2 |
HO2+ | Hydroperoxy cation | 1.216 | 1 | 2 |
H2O2 | Hydrogen peroxide | 1.438 | 1 | 2 |
H2O2+ | Hydrogen peroxide cation | 1.300 | 1 | 2 |
O3 | Ozone | 1.255 | 1 | 2 |
1.255 | 1 | 3 | ||
O3H+ | protonated ozone | 1.445 | 1 | 2 |
1.160 | 1 | 3 | ||
H2O3 | Hydrogen trioxide | 1.415 | 1 | 2 |
1.415 | 1 | 3 | ||
FOOF | Perfluoroperoxide | 1.187 | 2 | 3 |
ClOOCl | Dichlorine dioxide | 1.246 | 1 | 2 |
HOONO2 | peroxy nitric acid | 1.374 | 2 | 3 |
C2H4O3 | 1,2,3-trioxolane | 1.411 | 1 | 2 |
1.411 | 1 | 3 |