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/6-31G*
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
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2 | ||||||||||||||||||||||||||||||||||||||||
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 |
---|---|
1.390 | 0.202 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | O2+ | diatomic oxygen cation | 1.132 |
Highest value | O3H+ | protonated ozone | 2.171 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2-- | dioxygen dianion | 1.631 | 1 | 2 |
O2- | oxygen diatomic anion | 1.356 | 1 | 2 |
O2 | Oxygen diatomic | 1.219 | 1 | 2 |
O2+ | diatomic oxygen cation | 1.132 | 1 | 2 |
HO2 | Hydroperoxy radical | 1.343 | 1 | 2 |
HO2+ | Hydroperoxy cation | 1.250 | 1 | 2 |
H2O2 | Hydrogen peroxide | 1.440 | 1 | 2 |
H2O2+ | Hydrogen peroxide cation | 1.323 | 1 | 2 |
H2OO | water oxide | 1.564 | 1 | 2 |
O3 | Ozone | 1.251 | 1 | 2 |
1.251 | 1 | 3 | ||
LiO2 | Lithium dioxide | 1.360 | 2 | 3 |
NaO2 | Sodium superoxide | 1.361 | 2 | 3 |
FOO+ | Fluorine dioxide cation | 1.158 | 1 | 2 |
O3H+ | protonated ozone | 1.196 | 1 | 2 |
2.171 | 1 | 3 | ||
CH2O2 | Dioxirane | 1.493 | 4 | 5 |
H2O3 | Hydrogen trioxide | 1.436 | 1 | 2 |
1.436 | 1 | 3 | ||
FOOF | Perfluoroperoxide | 1.339 | 2 | 3 |
ClOOCl | Dichlorine dioxide | 1.406 | 1 | 2 |
HOONO2 | peroxy nitric acid | 1.404 | 2 | 3 |
C2H4O3 | 1,2,3-trioxolane | 1.425 | 1 | 2 |
1.425 | 1 | 3 |