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: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules

Compare Bonds

18 10 26 16 45

MP2=FULL/aug-cc-pVDZ for rOH

Histogram of Bond length differences (in Å) vs number of species


Differences greater than 0.040 are in the 0.040 bin. Differences less than -0.020 are in the -0.020 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4 histogram chart histogram chart histogram chart
histogram chart 2 histogram chart histogram chart histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-0.020 -0.015 -0.010 -0.005 0.000 0.005 0.010 0.015 0.020 0.025 0.030 0.035 0.040
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference HOCH2COOH Hydroxyacetic acid-0.015
Most positive difference H2O2 Hydrogen peroxide0.021

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
HOCH2COOH Hydroxyacetic acid 0.989 -0.015
LiOH lithium hydroxide 0.969 -0.013
CH3CH2OH Ethanol 0.971 -0.005
OH+ hydoxyl cation 1.029 -0.001
HClO4 perchloric acid 0.980 0.000
HOCl hypochlorous acid 0.973 0.001
HCOOH Formic acid 0.972 0.002
H2O+ water cation 0.999 0.004
NH2OH hydroxylamine 0.962 0.004
OH Hydroxyl radical 0.970 0.005
C3H6O 2-Propen-1-ol 0.960 0.007
H3O+ hydronium cation 0.976 0.007
HO2 Hydroperoxy radical 0.971 0.007
H2O Water 0.958 0.008
OH- hydroxide anion 0.964 0.009
CH3OH Methyl alcohol 0.956 0.009
HOSH hydrogen thioperoxide 0.961 0.010
H2O3 Hydrogen trioxide 0.963 0.012
CH2NOH formaldoxime 0.956 0.012
HNO3 Nitric acid 0.964 0.013
HOBr Hypobromous acid 0.961 0.013
HOF Hypofluorous acid 0.960 0.015
HNO2 Nitrous acid 0.959 0.015
MgOH magnesium hydroxide 0.940 0.016
HOCH2COOH Hydroxyacetic acid 0.956 0.016
H2O2 Hydrogen peroxide 0.950 0.021