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18 10 26 16 45

B3LYP/cc-pVDZ for rOH

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


Differences greater than 0.030 are in the 0.030 bin. Differences less than -0.030 are in the -0.030 bin.

histogram chart 10
histogram chart 8 histogram chart histogram chart
histogram chart 6 histogram chart histogram chart
histogram chart 4 histogram chart histogram chart
histogram chart 2 histogram chart histogram chart histogram chart histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-0.030 -0.025 -0.020 -0.015 -0.010 -0.005 -0.000 0.005 0.010 0.015 0.020 0.025 0.030
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference C3H8O2 Propylene glycol-0.029
Most positive difference OH- hydroxide anion0.029

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C3H8O2 Propylene glycol 1.000 -0.029
HOCH2COOH Hydroxyacetic acid 0.989 -0.014
C3H8O2 1,3-Propanediol 0.980 -0.013
LiOH lithium hydroxide 0.969 -0.010
CH3CH2OH Ethanol 0.971 -0.004
HClO4 perchloric acid 0.980 0.001
H2NCH2COOH Glycine 0.974 0.001
HOCl hypochlorous acid 0.973 0.002
HCOOH Formic acid 0.972 0.005
H2SO4 Sulfuric acid 0.970 0.006
NH2OH hydroxylamine 0.962 0.007
C3H6O 2-Propen-1-ol 0.960 0.008
H3O+ hydronium cation 0.976 0.010
CH2CHOH ethenol 0.960 0.011
H2O Water 0.958 0.011
HOSH hydrogen thioperoxide 0.961 0.011
CH3OH Methyl alcohol 0.956 0.012
HO2 Hydroperoxy radical 0.971 0.012
CH3CHNOH Acetaldoxime 0.956 0.012
C6H5OH phenol 0.956 0.012
CH2NOH formaldoxime 0.956 0.013
HNO3 Nitric acid 0.964 0.014
HOBr Hypobromous acid 0.961 0.014
H2O+ water cation 0.999 0.014
OH Hydroxyl radical 0.970 0.014
H2O3 Hydrogen trioxide 0.963 0.014
HNO2 Nitrous acid 0.959 0.015
CF3COOH trifluoroacetic acid 0.960 0.016
C2H6O2 1,2-Ethanediol 0.950 0.017
HOF Hypofluorous acid 0.960 0.017
HOCO+ Hydrocarboxyl cation 0.977 0.018
HOCH2COOH Hydroxyacetic acid 0.956 0.019
OH+ hydoxyl cation 1.029 0.019
MgOH magnesium hydroxide 0.940 0.022
H2O2 Hydrogen peroxide 0.950 0.023
OH- hydroxide anion 0.964 0.029