return to home page 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

Compare Calculated Bonds for O-O

17 01 10 14 40

PBEPBEultrafine/6-31G*

Histogram of Bond lengths (in Å) vs number of species


Values greater than 1.70 are in the 1.70 bin. Values less than 1.10 are in the 1.10 bin.

histogram chart 7 line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 6 line line line line line line line line line line line line line line line line line line line line line line histogram chart line line line line line line line line line line line line line line line line
histogram chart 5 line line line line line line line line line line histogram chart line line line line line histogram chart line line line line line histogram chart line line line line line line line line line line line line line line line line
histogram chart 4 line line line line line line line line line line histogram chart line line line line line histogram chart line line line line line histogram chart line line line line line line line line line line line line line line line line
histogram chart 3 line line line line line line line line line line histogram chart line line line line line histogram chart line line line line line histogram chart line line line line line line line line line line line line line line line line
histogram chart 2 line line line line line line line line line line histogram chart line line line line line histogram chart line line line line line histogram chart line line histogram chart line line line line line line line line line line line line line
histogram chart 1 line line line line histogram chart line line line line line histogram chart line line line line line histogram chart line line line line line histogram chart line line histogram chart line line line line line line line line line line line line line
histogram chart 0 line line line line histogram chart line line histogram chart line line histogram chart line line line line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line line line line histogram chart line line line line
1.10 1.15 1.20 1.25 1.30 1.35 1.40 1.45 1.50 1.55 1.60 1.65 1.70
bond lengths (Å)

Summary: (Å)
Average bond length Standard deviation
1.367 0.124

  Species Name Bond Length (Å)
Lowest value O2+ diatomic oxygen cation 1.136
Highest value O2-- dioxygen dianion 1.638

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
O2-- dioxygen dianion 1.638 1 2
O2- oxygen diatomic anion 1.368 1 2
O2 Oxygen diatomic 1.228 1 2
O2+ diatomic oxygen cation 1.136 1 2
HO2 Hydroperoxy radical 1.332 1 2
HO2+ Hydroperoxy cation 1.247 1 2
H2O2 Hydrogen peroxide 1.469 1 2
H2O2+ Hydrogen peroxide cation 1.335 1 2
H2OO water oxide 1.545 1 2
O3 Ozone 1.258 1 2
    1.258 1 3
LiO2 Lithium dioxide 1.365 2 3
NaO2 Sodium superoxide 1.368 2 3
FOO+ Fluorine dioxide cation 1.155 1 2
ClOO chloroperoxy radical 1.225 2 3
O3H+ protonated ozone 1.484 1 2
    1.186 1 3
CH2O2 Dioxirane 1.516 4 5
H2O3 Hydrogen trioxide 1.446 1 2
    1.446 1 3
CH3OO methylperoxy radical 1.331 2 3
CH3OOH Methyl peroxide 1.472 2 3
ClOOCl Dichlorine dioxide 1.260 1 2
CH3OOCH3 dimethylperoxide 1.480 1 2
HOONO2 peroxy nitric acid 1.403 2 3
C2H4O3 1,2,3-trioxolane 1.432 1 2
    1.432 1 3
C3H8O2 Hydroperoxide, 1-methylethyl 1.473 1 3