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18 10 26 16 45

HF/TZVP for rOH

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


Differences greater than 0.550 are in the 0.550 bin. Differences less than -0.050 are in the -0.050 bin.

histogram chart 30
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 histogram chart
-0.050 0.000 0.050 0.100 0.150 0.200 0.250 0.300 0.350 0.400 0.450 0.500 0.550
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference LiOH lithium hydroxide-0.037
Most positive difference C3H8O2 Propylene glycol0.515

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
LiOH lithium hydroxide 0.969 -0.037
CH3CH2OH Ethanol 0.971 -0.030
HOCl hypochlorous acid 0.973 -0.028
H2NCH2COOH Glycine 0.974 -0.027
HClO4 perchloric acid 0.980 -0.026
HCOOH Formic acid 0.972 -0.024
HO2 Hydroperoxy radical 0.971 -0.022
NH2OH hydroxylamine 0.962 -0.021
H2SO4 Sulfuric acid 0.970 -0.021
OH+ hydoxyl cation 1.029 -0.019
C3H6O 2-Propen-1-ol 0.960 -0.019
HOSH hydrogen thioperoxide 0.961 -0.018
H2O+ water cation 0.999 -0.017
CH2CHOH ethenol 0.960 -0.017
OH Hydroxyl radical 0.970 -0.016
HOBr Hypobromous acid 0.961 -0.016
H2O3 Hydrogen trioxide 0.963 -0.016
H2O Water 0.958 -0.016
OH- hydroxide anion 0.964 -0.016
CH3OH Methyl alcohol 0.956 -0.015
CH3CHNOH Acetaldoxime 0.956 -0.015
C6H5OH phenol 0.956 -0.015
CH2NOH formaldoxime 0.956 -0.015
H3O+ hydronium cation 0.976 -0.014
HNO3 Nitric acid 0.964 -0.014
HNO2 Nitrous acid 0.959 -0.013
HOF Hypofluorous acid 0.960 -0.012
CF3COOH trifluoroacetic acid 0.960 -0.012
C2H6O2 1,2-Ethanediol 0.950 -0.010
MgOH magnesium hydroxide 0.940 -0.010
HOCO+ Hydrocarboxyl cation 0.977 -0.008
H2O2 Hydrogen peroxide 0.950 -0.006
CaOH Calcium monohydroxide 0.930 0.003
KOH Potassium hydroxide 0.912 0.025
C3H8O2 Propylene glycol 1.000 0.515