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

B1B95/cc-pVDZ for rOH

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


Differences greater than 0.030 are in the 0.030 bin. Differences less than -0.030 are in the -0.030 bin.

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

  Species Name Difference (Å)
Most negative difference C3H8O2 Propylene glycol-0.029
Most positive difference OH- hydroxide anion0.020

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C3H8O2 Propylene glycol 1.000 -0.029
HOCH2COOH Hydroxyacetic acid 0.989 -0.018
C3H8O2 1,3-Propanediol 0.980 -0.016
LiOH lithium hydroxide 0.969 -0.013
CH3CH2OH Ethanol 0.971 -0.009
HClO4 perchloric acid 0.980 -0.004
HOCl hypochlorous acid 0.973 -0.003
H2NCH2COOH Glycine 0.974 -0.002
HCOOH Formic acid 0.972 0.000
NH2OH hydroxylamine 0.962 0.002
C3H6O 2-Propen-1-ol 0.960 0.003
H2SO4 Sulfuric acid 0.970 0.003
H2O Water 0.958 0.005
HOSH hydrogen thioperoxide 0.961 0.006
CH3OH Methyl alcohol 0.956 0.006
HO2 Hydroperoxy radical 0.971 0.007
H3O+ hydronium cation 0.976 0.007
CH2CHOH ethenol 0.960 0.007
CH2NOH formaldoxime 0.956 0.008
CH3CHNOH Acetaldoxime 0.956 0.009
HOBr Hypobromous acid 0.961 0.009
H2O3 Hydrogen trioxide 0.963 0.009
HNO3 Nitric acid 0.964 0.009
C6H5OH phenol 0.956 0.009
H2O+ water cation 0.999 0.010
OH Hydroxyl radical 0.970 0.011
HNO2 Nitrous acid 0.959 0.012
HOF Hypofluorous acid 0.960 0.012
CF3COOH trifluoroacetic acid 0.960 0.013
C2H6O2 1,2-Ethanediol 0.950 0.013
HOCO+ Hydrocarboxyl cation 0.977 0.013
OH+ hydoxyl cation 1.029 0.013
HOCH2COOH Hydroxyacetic acid 0.956 0.015
MgOH magnesium hydroxide 0.940 0.016
H2O2 Hydrogen peroxide 0.950 0.018
OH- hydroxide anion 0.964 0.020