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18 10 26 16 45

B97D3/6-31G* for rOH

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


Differences greater than 2.200 are in the 2.200 bin. Differences less than -0.200 are in the -0.200 bin.

histogram chart 35
histogram chart 30 histogram chart
histogram chart 25 histogram chart
histogram chart 20 histogram chart
histogram chart 15 histogram chart
histogram chart 10 histogram chart
histogram chart 5 histogram chart
histogram chart 0 histogram chart histogram chart
-0.200 0.000 0.200 0.400 0.600 0.800 1.000 1.200 1.400 1.600 1.800 2.000 2.200
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference C3H8O2 Propylene glycol-0.022
Most positive difference H2SO4 Sulfuric acid1.889

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C3H8O2 Propylene glycol 1.000 -0.022
C3H8O2 1,3-Propanediol 0.980 -0.008
LiOH lithium hydroxide 0.969 -0.007
HClO4 perchloric acid 0.980 0.000
CH3CH2OH Ethanol 0.971 0.002
H2NCH2COOH Glycine 0.974 0.002
HOCl hypochlorous acid 0.973 0.007
HCOOH Formic acid 0.972 0.010
NH2OH hydroxylamine 0.962 0.012
CH2CHOH ethenol 0.960 0.012
HOBr Hypobromous acid 0.961 0.014
H2O Water 0.958 0.014
CH3CHNOH Acetaldoxime 0.956 0.015
HO2 Hydroperoxy radical 0.971 0.015
CF3COOH trifluoroacetic acid 0.960 0.016
HOSH hydrogen thioperoxide 0.961 0.016
H3O+ hydronium cation 0.976 0.017
C6H5OH phenol 0.956 0.018
H2O+ water cation 0.999 0.018
OH Hydroxyl radical 0.970 0.018
HNO3 Nitric acid 0.964 0.019
HOCO+ Hydrocarboxyl cation 0.977 0.020
OH+ hydoxyl cation 1.029 0.020
HNO2 Nitrous acid 0.959 0.021
C2H6O2 1,2-Ethanediol 0.950 0.022
HOF Hypofluorous acid 0.960 0.022
MgOH magnesium hydroxide 0.940 0.023
H2O3 Hydrogen trioxide 0.963 0.023
OH- hydroxide anion 0.964 0.027
H2O2 Hydrogen peroxide 0.950 0.028
CaOH Calcium monohydroxide 0.930 0.031
KOH Potassium hydroxide 0.912 0.055
H2SO4 Sulfuric acid 0.970 1.889