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-H

17 01 10 14 40

CCSD(T)=FULL/aug-cc-pVQZ

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


Values greater than 2.10 are in the 2.10 bin. Values less than 0.90 are in the 0.90 bin.

histogram chart 60 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 50 line line line line histogram chart 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 40 line line line line histogram chart 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 30 line line line line histogram chart 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 20 line line line line histogram chart 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 10 line line line line histogram chart 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 0 line histogram chart 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 line line line line histogram chart line line histogram chart line line line line
0.90 1.00 1.10 1.20 1.30 1.40 1.50 1.60 1.70 1.80 1.90 2.00 2.10
bond lengths (Å)

Summary: (Å)
Average bond length Standard deviation
1.035 0.237

  Species Name Bond Length (Å)
Lowest value Mg(OH)2 Magnesium dihydroxide 0.943
Highest value H2COO Dioxymethyl radical 2.021

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
OH- hydroxide anion 0.964 1 2
OH Hydroxyl radical 0.970 1 2
OH+ hydoxyl cation 1.027 1 2
H2O- water anion 0.965 1 2
    0.965 1 3
H2O Water 0.957 1 2
    0.957 1 3
H2O+ water cation 0.998 1 2
    0.998 1 3
H3O+ hydronium cation 0.975 1 2
    0.975 1 3
    0.975 1 4
LiOH lithium hydroxide 0.947 1 3
HO2 Hydroperoxy radical 0.970 1 3
HO2+ Hydroperoxy cation 1.010 1 3
BeOH beryllium monohydroxide 0.946 1 3
NOH Hydroxyimidogen 0.968 2 3
NOH+ O-protonated nitric oxide 1.014 2 3
COH+ Carbon Monoxide, protonated 0.989 2 3
SOH+ Sulfur Monoxide, protonated 0.980 2 3
HOF Hypofluorous acid 0.966 1 2
HOCl hypochlorous acid 0.963 1 2
HOCl+ hypochlorous acid cation 0.987 1 2
HOBr Hypobromous acid 0.963 1 2
H2O2 Hydrogen peroxide 0.962 1 3
    0.962 2 4
H2O2+ Hydrogen peroxide cation 0.990 1 3
    0.990 2 4
HOCH hydroxycarbene 0.964 2 4
H2OO water oxide 0.966 1 3
    0.966 1 4
HOSH hydrogen thioperoxide 0.960 2 4
CH2OH+ hydroxymethyl cation 0.978 2 5
NH2OH hydroxylamine 0.958 2 3
NH2OH+ Hydroxylamine cation 0.977 2 3
H2POH Phosphinous acid 0.957 2 3
CH3OH- Methyl alcohol anion 0.962 2 6
CH3OH+ Methyl alcohol cation 0.984 2 6
NH3OH+ N-protonated hydroxylamine 0.969 2 3
H2OH2O water dimer 0.964 1 2
    1.943 1 3
    0.957 2 4
    0.958 3 5
    0.958 3 6
NH2OH2+ protonated hydroxylamine 0.974 2 5
    0.975 2 6
SiH3OH silanol 0.955 2 6
CH3OH2+ Methanol, protonated 0.971 2 6
    0.971 2 7
H5O2+ Dihydroxonium ion 1.193 1 2
    1.193 1 3
    0.964 2 4
    0.964 2 5
    0.964 3 6
    0.964 3 7
O3H+ protonated ozone 1.907 2 4
HCOOH Formic acid 0.966 2 5
Be(OH)2 Beryllium hydroxide 0.949 2 4
    0.949 3 5
H2COO Dioxymethyl radical 2.021 1 3
    1.979 1 4
Mg(OH)2 Magnesium dihydroxide 0.943 2 4
    0.943 3 5
CH2COH+ ketene, protonated 0.981 3 6
CH2BOH hydroxy(methylene)borane 0.959 3 6
NH2CHOH+ Formamide, O-protonated 0.969 2 7
HNO3 Nitric acid 0.968 2 5