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18 10 26 16 45

B3PW91/6-31+G** for rOH

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


Differences greater than 0.080 are in the 0.080 bin. Differences less than -0.040 are in the -0.040 bin.

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

  Species Name Difference (Å)
Most negative difference C3H8O2 Propylene glycol-0.032
Most positive difference KOH Potassium hydroxide0.046

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C3H8O2 Propylene glycol 1.000 -0.032
HOCH2COOH Hydroxyacetic acid 0.989 -0.018
C3H8O2 1,3-Propanediol 0.980 -0.017
LiOH lithium hydroxide 0.969 -0.016
CH3CH2OH Ethanol 0.971 -0.008
HClO4 perchloric acid 0.980 -0.004
H2NCH2COOH Glycine 0.974 -0.003
HOCl hypochlorous acid 0.973 -0.003
HCOOH Formic acid 0.972 -0.000
H2SO4 Sulfuric acid 0.970 0.002
NH2OH hydroxylamine 0.962 0.002
C3H6O 2-Propen-1-ol 0.960 0.003
OH- hydroxide anion 0.964 0.004
H3O+ hydronium cation 0.976 0.004
H2O Water 0.958 0.005
CH2CHOH ethenol 0.960 0.006
HOSH hydrogen thioperoxide 0.961 0.006
H2O+ water cation 0.999 0.006
CH3OH Methyl alcohol 0.956 0.007
OH Hydroxyl radical 0.970 0.007
HO2 Hydroperoxy radical 0.971 0.008
C6H5OH phenol 0.956 0.008
OH+ hydoxyl cation 1.029 0.009
HOBr Hypobromous acid 0.961 0.009
CH3CHNOH Acetaldoxime 0.956 0.009
CH2NOH formaldoxime 0.956 0.009
H2O3 Hydrogen trioxide 0.963 0.009
HNO3 Nitric acid 0.964 0.010
CF3COOH trifluoroacetic acid 0.960 0.011
HOCO+ Hydrocarboxyl cation 0.977 0.011
HNO2 Nitrous acid 0.959 0.012
C2H6O2 1,2-Ethanediol 0.950 0.012
HOF Hypofluorous acid 0.960 0.013
HOCH2COOH Hydroxyacetic acid 0.956 0.014
MgOH magnesium hydroxide 0.940 0.015
H2O2 Hydrogen peroxide 0.950 0.019
CaOH Calcium monohydroxide 0.930 0.025
KOH Potassium hydroxide 0.912 0.046