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 H-O

17 01 10 14 40

LSDA/3-21G*

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 140 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 120 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 100 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 80 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 60 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 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 0 line line line line histogram chart line line histogram chart line line histogram chart line line line line line line line line line line line line line line line line line histogram chart line line line line line histogram chart line line histogram chart 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
1.050 0.185

  Species Name Bond Length (Å)
Lowest value BeOH beryllium monohydroxide 0.974
Highest value H2COO+ dioxymethyl cation 2.088

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
OH- hydroxide anion 1.061 1 2
OH Hydroxyl radical 1.027 1 2
OH+ hydoxyl cation 1.101 1 2
H2O Water 1.003 1 2
    1.003 1 3
D2O Deuterium oxide 1.003 1 2
    1.003 1 3
HDO Water-d1 1.003 1 2
    1.003 1 3
H3O+ hydronium cation 1.001 1 2
    1.001 1 3
    1.001 1 4
LiOH lithium hydroxide 0.984 1 3
HO2- Hydroperoxy anion 1.031 1 3
HO2 Hydroperoxy radical 1.008 1 3
HO2+ Hydroperoxy cation 1.065 1 3
BeOH beryllium monohydroxide 0.974 1 3
NOH Hydroxyimidogen 1.014 2 3
NOH+ O-protonated nitric oxide 1.070 2 3
COH+ Carbon Monoxide, protonated 1.031 2 3
NaOH sodium hydroxide 0.991 1 3
MgOH magnesium hydroxide 0.981 1 3
KOH Potassium hydroxide 0.998 2 3
HOF Hypofluorous acid 1.017 1 2
HOCl hypochlorous acid 1.016 1 2
DOCl Hypochlorous acid-d 1.016 1 2
HOBr Hypobromous acid 1.013 1 2
HOBr+ Hypobromous acid cation 1.036 1 2
H2O2 Hydrogen peroxide 1.010 1 3
    1.010 2 4
H2O2+ Hydrogen peroxide cation 1.046 1 3
    1.046 2 4
HOCH hydroxycarbene 1.010 2 4
CH2OH Hydroxymethyl radical 1.001 2 5
CH2OH+ hydroxymethyl cation 1.024 2 5
NH2OH hydroxylamine 1.005 2 3
H3O2+ hydrogen peroxide, protonated 1.030 1 3
    1.022 2 4
    1.022 2 5
H2POH Phosphinous acid 0.999 2 3
H2OH2O water dimer 1.005 1 2
    1.840 1 3
    0.997 2 4
    1.000 3 5
    1.000 3 6
CH3OH2+ Methanol, protonated 1.001 2 6
    1.001 2 7
H5O2+ Dihydroxonium ion 1.204 1 2
    1.204 1 3
    0.995 2 4
    0.996 2 5
    0.995 3 6
    0.996 3 7
HOCN cyanic acid 1.005 3 4
HOCO+ Hydrocarboxyl cation 1.018 2 4
HNO2 Nitrous acid 1.012 1 2
O3H+ protonated ozone 1.048 2 4
NNOH+ Nitrous Oxide, O-protonated 1.038 3 4
SO2H+ protonated sulfur dioxide 1.024 2 4
HOClO Chlorous acid 1.018 2 4
HCOOH Formic acid 1.012 2 5
Be(OH)2 Beryllium hydroxide 0.978 2 4
    0.978 3 5
H2O3 Hydrogen trioxide 1.017 2 4
    1.017 3 5
HCCOH ethynol 1.004 3 5
H2COO Dioxymethyl radical 2.060 1 3
    2.028 1 4
H2COO+ dioxymethyl cation 2.088 1 3
    1.993 1 4
Mg(OH)2 Magnesium dihydroxide 0.977 2 4
    0.977 3 5
CH2OOH CH2OOH radical 1.018 3 6
HOCHNH hydroxymethylimine 1.013 2 5
CH2COH+ ketene, protonated 1.027 3 6
CH2BOH hydroxy(methylene)borane 1.001 3 6
CH2(OH)2 methanediol 1.006 2 6
    1.006 3 7
CH2CHOH ethenol 1.005 3 7
CH3OOH Methyl peroxide 1.012 3 7
H2CONH2+ protonated formamide 1.010 2 7
CH3CHOH 1-hydroxy-ethyl radical 1.001 3 8
CH3CHOH+ acetaldehyde, protonated 1.017 3 8
CH2CH2OH 2-hydroxy ethyl radical 0.996 1 4
HNO3 Nitric acid 1.016 2 5
HSO3 Hydroxysulfonyl radical 0.992 2 5
HClO3 Chloric Acid 1.021 2 5
H2CO3 Carbonic acid 1.002 3 5
    1.002 4 6
H2NO3+ Nitric Acid, Protonated 1.030 3 5
    1.030 4 6
H2SO3 Sulfurous acid 1.018 3 5
    1.018 4 6
NH2COOH Carbamic acid 1.002 4 7
H3CO3+ carbonic acid, protonated 1.010 2 5
    1.010 3 6
    1.010 4 7
H3BO3 Boric acid 0.995 2 5
    0.995 3 6
    0.995 4 7
C3H4O allenol 1.005 4 8
NH3COOH+ protonated Carbamic acid 1.009 4 7
NH2COOH2+ Carbamic acid, O-protonated 1.008 4 7
    1.004 2 8
H2NCOHNH2+ urea, protonated 1.001 2 5
C3H5OH Cyclopropanol 1.004 4 10
C3H6O Acetone enol 1.003 4 10
CH2ClCH2OH2+ 2-chloroethanol, protonated 1.000 4 9
    1.000 4 10
HOONO2 peroxy nitric acid 1.064 3 6
HSO4- bisulfate anion 1.007 2 6
CF3OH trifluoromethanol 1.000 2 6
HSO3F Fluorosulfonic acid 1.008 1 2
HClO4 perchloric acid 1.016 3 6
C3H2O2 Propiolic acid 1.009 4 7
H2SO4 Sulfuric acid 1.007 5 6
    1.007 4 7
H2SeO4 Selenic acid 1.014 4 6
    1.014 5 7
H3PO4 Phosphoric Acid 0.999 3 6
    0.999 4 7
    0.999 5 8
C3H4O2 propenalol 1.235 5 6
HOCHCCHOH allenediol 1.007 4 8
    1.007 5 9
C3H8O2 1,3-Propanediol 1.001 6 8
    1.030 7 9
C4H8O Cyclobutanol 1.005 5 13
C3H8O2 Hydroperoxide, 1-methylethyl 1.012 1 2
C4H10O 2-Butanol, (.+/-.)- 1.008 1 2
C2H3NO3 Oxamic acid 1.056 5 9
C2H4O4 Formic acid dimer 1.014 6 9
    1.014 5 10
C4H6OS 4,5-dihydrothiophene-3-ol 1.001 6 12
C4H6OS 2,5-dihydrothiophene-3-ol 1.002 6 12
C4H6OS 4,5-dihydrothiophene-2-ol 1.003 6 12
C4H6OS 2,3-dihydrothiophene-2-ol 1.005 6 12
C4H8O2 Butanoic acid 1.009 5 14
C4H11NO Diethylhydroxylamine 1.035 2 3
C5H12O 3-Pentanol 1.003 6 18
C5H12O 2-Butanol, 3-methyl- 1.003 9 10
C5H12O 2-Pentanol 1.004 5 6
C5H5NO 4-Pyridinol 1.003 7 12