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18 10 26 16 45

TPSSh/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 40
histogram chart 35 histogram chart
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-0.027
Most positive difference H2SO4 Sulfuric acid1.913

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C3H8O2 Propylene glycol 1.000 -0.027
HOCH2COOH Hydroxyacetic acid 0.989 -0.014
C3H8O2 1,3-Propanediol 0.980 -0.011
LiOH lithium hydroxide 0.969 -0.009
HClO4 perchloric acid 0.980 0.000
CH3CH2OH Ethanol 0.971 0.001
H2NCH2COOH Glycine 0.974 0.001
HOCl hypochlorous acid 0.973 0.005
OH Hydroxyl radical 0.970 0.006
OH+ hydoxyl cation 1.029 0.006
HCOOH Formic acid 0.972 0.008
NH2OH hydroxylamine 0.962 0.010
H2O+ water cation 0.999 0.010
CH2CHOH ethenol 0.960 0.011
C3H6O 2-Propen-1-ol 0.960 0.012
H2O Water 0.958 0.013
HOBr Hypobromous acid 0.961 0.013
C6H5OH phenol 0.956 0.014
CH3CHNOH Acetaldoxime 0.956 0.014
HOSH hydrogen thioperoxide 0.961 0.015
CH3OH Methyl alcohol 0.956 0.015
H3O+ hydronium cation 0.976 0.016
HO2 Hydroperoxy radical 0.971 0.016
CH2NOH formaldoxime 0.956 0.017
HNO3 Nitric acid 0.964 0.017
HOCH2COOH Hydroxyacetic acid 0.956 0.018
C2H6O2 1,2-Ethanediol 0.950 0.018
MgOH magnesium hydroxide 0.940 0.018
HNO2 Nitrous acid 0.959 0.019
HOF Hypofluorous acid 0.960 0.020
H2O3 Hydrogen trioxide 0.963 0.020
HOCO+ Hydrocarboxyl cation 0.977 0.023
H2O2 Hydrogen peroxide 0.950 0.026
OH- hydroxide anion 0.964 0.027
CaOH Calcium monohydroxide 0.930 0.030
KOH Potassium hydroxide 0.912 0.054
H2SO4 Sulfuric acid 0.970 1.913