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

mPW1PW91/3-21G for rOH

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


Differences greater than 0.110 are in the 0.110 bin. Differences less than -0.010 are in the -0.010 bin.

histogram chart 16
histogram chart 14 histogram chart
histogram chart 12 histogram chart
histogram chart 10 histogram chart histogram chart
histogram chart 8 histogram chart histogram chart
histogram chart 6 histogram chart histogram chart
histogram chart 4 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
-0.010 0.000 0.010 0.020 0.030 0.040 0.050 0.060 0.070 0.080 0.090 0.100 0.110
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference C3H8O2 Propylene glycol0.000
Most positive difference OH- hydroxide anion0.086

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C3H8O2 Propylene glycol 1.000 0.000
LiOH lithium hydroxide 0.969 0.003
HOCH2COOH Hydroxyacetic acid 0.989 0.004
C3H8O2 1,3-Propanediol 0.980 0.007
H3O+ hydronium cation 0.976 0.016
CH3CH2OH Ethanol 0.971 0.019
H2NCH2COOH Glycine 0.974 0.019
HCOOH Formic acid 0.972 0.022
MgOH magnesium hydroxide 0.940 0.027
HClO4 perchloric acid 0.980 0.027
HOCl hypochlorous acid 0.973 0.028
NH2OH hydroxylamine 0.962 0.029
C3H6O 2-Propen-1-ol 0.960 0.029
CH2CHOH ethenol 0.960 0.030
H2SO4 Sulfuric acid 0.970 0.030
HO2 Hydroperoxy radical 0.971 0.031
C6H5OH phenol 0.956 0.031
H2O Water 0.958 0.032
HOI Hypoiodous acid 0.967 0.032
HOCO+ Hydrocarboxyl cation 0.977 0.032
CF3COOH trifluoroacetic acid 0.960 0.032
CH3OH Methyl alcohol 0.956 0.033
H2O+ water cation 0.999 0.035
CH2NOH formaldoxime 0.956 0.035
HNO3 Nitric acid 0.964 0.036
HOSH hydrogen thioperoxide 0.961 0.036
HNO2 Nitrous acid 0.959 0.037
H2O3 Hydrogen trioxide 0.963 0.037
HOBr Hypobromous acid 0.961 0.038
C2H6O2 1,2-Ethanediol 0.950 0.038
OH Hydroxyl radical 0.970 0.041
HOCH2COOH Hydroxyacetic acid 0.956 0.041
HOF Hypofluorous acid 0.960 0.041
CaOH Calcium monohydroxide 0.930 0.043
OH+ hydoxyl cation 1.029 0.047
KOH Potassium hydroxide 0.912 0.075
OH- hydroxide anion 0.964 0.086