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18 10 26 16 45

wB97X-D/aug-cc-pVTZ 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-0.037
Most positive difference H2SO4 Sulfuric acid1.878

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C3H8O2 Propylene glycol 1.000 -0.037
HOCH2COOH Hydroxyacetic acid 0.989 -0.026
C3H8O2 1,3-Propanediol 0.980 -0.023
LiOH lithium hydroxide 0.969 -0.022
CH3CH2OH Ethanol 0.971 -0.015
HClO4 perchloric acid 0.980 -0.012
H2NCH2COOH Glycine 0.974 -0.012
HOCl hypochlorous acid 0.973 -0.011
HCOOH Formic acid 0.972 -0.007
OH Hydroxyl radical 0.970 -0.006
NH2OH hydroxylamine 0.962 -0.005
OH+ hydoxyl cation 1.029 -0.002
H2O+ water cation 0.999 -0.002
HO2 Hydroperoxy radical 0.971 -0.001
OH- hydroxide anion 0.964 -0.001
HOSH hydrogen thioperoxide 0.961 -0.001
CH2CHOH ethenol 0.960 -0.001
H2O Water 0.958 -0.000
HOBr Hypobromous acid 0.961 0.000
CH3CHNOH Acetaldoxime 0.956 0.001
CH2NOH formaldoxime 0.956 0.002
H3O+ hydronium cation 0.976 0.002
C6H5OH phenol 0.956 0.003
HNO3 Nitric acid 0.964 0.003
CF3COOH trifluoroacetic acid 0.960 0.003
H2O3 Hydrogen trioxide 0.963 0.005
HNO2 Nitrous acid 0.959 0.005
HOCH2COOH Hydroxyacetic acid 0.956 0.006
MgOH magnesium hydroxide 0.940 0.006
HOF Hypofluorous acid 0.960 0.006
C2H6O2 1,2-Ethanediol 0.950 0.007
H2O2 Hydrogen peroxide 0.950 0.012
HOCO+ Hydrocarboxyl cation 0.977 0.016
H2SO4 Sulfuric acid 0.970 1.878