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 |
MP2=FULL/6-311G**
14 | ||||||||||||||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
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 |
---|---|
1.378 | 0.180 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | FOO+ | Fluorine dioxide cation | 1.120 |
Highest value | O3H+ | protonated ozone | 2.194 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2-- | dioxygen dianion | 1.620 | 1 | 2 |
O2- | oxygen diatomic anion | 1.363 | 1 | 2 |
O2 | Oxygen diatomic | 1.223 | 1 | 2 |
O2+ | diatomic oxygen cation | 1.154 | 1 | 2 |
HO2- | Hydroperoxy anion | 1.503 | 1 | 2 |
HO2 | Hydroperoxy radical | 1.308 | 1 | 2 |
HO2+ | Hydroperoxy cation | 1.218 | 1 | 2 |
H2O2 | Hydrogen peroxide | 1.445 | 1 | 2 |
H2O2+ | Hydrogen peroxide cation | 1.323 | 1 | 2 |
H2OO | water oxide | 1.505 | 1 | 2 |
H3O2+ | hydrogen peroxide, protonated | 1.437 | 1 | 2 |
O3 | Ozone | 1.281 | 1 | 2 |
1.281 | 1 | 3 | ||
LiO2 | Lithium dioxide | 1.361 | 2 | 3 |
NaO2 | Sodium superoxide | 1.364 | 2 | 3 |
FOO+ | Fluorine dioxide cation | 1.120 | 1 | 2 |
ClOO | chloroperoxy radical | 1.264 | 2 | 3 |
ClOO+ | chloroperoxy cation | 1.221 | 2 | 3 |
O3H+ | protonated ozone | 1.325 | 1 | 2 |
2.194 | 1 | 3 | ||
CH2O2 | Dioxirane | 1.512 | 4 | 5 |
H2O3 | Hydrogen trioxide | 1.419 | 1 | 2 |
1.419 | 1 | 3 | ||
CH3OO- | methylperoxy anion | 1.465 | 2 | 3 |
CH3OO | methylperoxy radical | 1.294 | 2 | 3 |
CH3OO+ | methylperoxy cation | 1.227 | 2 | 3 |
CH2OOH | CH2OOH radical | 1.440 | 2 | 3 |
FOOF | Perfluoroperoxide | 1.153 | 2 | 3 |
ClOOCl | Dichlorine dioxide | 1.370 | 1 | 2 |
C2H5OO | ethylperoxy radical | 1.294 | 3 | 4 |
CH3OOCH3 | dimethylperoxide | 1.449 | 1 | 2 |
HOONO2 | peroxy nitric acid | 1.397 | 2 | 3 |
C2H4O3 | trioxolane124 | 1.454 | 4 | 5 |
C2H4O3 | 1,2,3-trioxolane | 1.415 | 1 | 2 |
1.415 | 1 | 3 |