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

BLYP/6-31+G** for rOH

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


Differences greater than 0.100 are in the 0.100 bin. Differences less than -0.020 are in the -0.020 bin.

histogram chart 20
histogram chart 15 histogram chart
histogram chart 10 histogram chart
histogram chart 5 histogram chart histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-0.020 -0.010 0.000 0.010 0.020 0.030 0.040 0.050 0.060 0.070 0.080 0.090 0.100
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference C3H8O2 Propylene glycol-0.019
Most positive difference KOH Potassium hydroxide0.058

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C3H8O2 Propylene glycol 1.000 -0.019
HOCH2COOH Hydroxyacetic acid 0.989 -0.005
LiOH lithium hydroxide 0.969 -0.004
C3H8O2 1,3-Propanediol 0.980 -0.004
CH3CH2OH Ethanol 0.971 0.005
HClO4 perchloric acid 0.980 0.010
H2NCH2COOH Glycine 0.974 0.010
HOCl hypochlorous acid 0.973 0.011
HCOOH Formic acid 0.972 0.014
H2SO4 Sulfuric acid 0.970 0.015
NH2OH hydroxylamine 0.962 0.016
H3O+ hydronium cation 0.976 0.016
C3H6O 2-Propen-1-ol 0.960 0.017
OH- hydroxide anion 0.964 0.017
H2O Water 0.958 0.018
CH2CHOH ethenol 0.960 0.019
HOSH hydrogen thioperoxide 0.961 0.020
CH3OH Methyl alcohol 0.956 0.020
C6H5OH phenol 0.956 0.021
H2O+ water cation 0.999 0.022
OH Hydroxyl radical 0.970 0.022
CH3CHNOH Acetaldoxime 0.956 0.022
HOBr Hypobromous acid 0.961 0.022
CH2NOH formaldoxime 0.956 0.022
HO2 Hydroperoxy radical 0.971 0.023
HNO3 Nitric acid 0.964 0.023
H2O3 Hydrogen trioxide 0.963 0.024
HOCO+ Hydrocarboxyl cation 0.977 0.024
CF3COOH trifluoroacetic acid 0.960 0.024
C2H6O2 1,2-Ethanediol 0.950 0.025
HNO2 Nitrous acid 0.959 0.026
HOCH2COOH Hydroxyacetic acid 0.956 0.027
OH+ hydoxyl cation 1.029 0.027
HOF Hypofluorous acid 0.960 0.028
MgOH magnesium hydroxide 0.940 0.030
H2O2 Hydrogen peroxide 0.950 0.033
CaOH Calcium monohydroxide 0.930 0.037
KOH Potassium hydroxide 0.912 0.058