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18 10 26 16 45

mPW1PW91/cc-pVDZ for rOH

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


Differences greater than 0.025 are in the 0.025 bin. Differences less than -0.035 are in the -0.035 bin.

histogram chart 12
histogram chart 10 histogram chart
histogram chart 8 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
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-0.035 -0.030 -0.025 -0.020 -0.015 -0.010 -0.005 0.000 0.005 0.010 0.015 0.020 0.025
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference C3H8O2 Propylene glycol-0.033
Most positive difference OH- hydroxide anion0.021

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C3H8O2 Propylene glycol 1.000 -0.033
HOCH2COOH Hydroxyacetic acid 0.989 -0.017
C3H8O2 1,3-Propanediol 0.980 -0.017
LiOH lithium hydroxide 0.969 -0.014
CH3CH2OH Ethanol 0.971 -0.008
HClO4 perchloric acid 0.980 -0.003
HOCl hypochlorous acid 0.973 -0.003
H2NCH2COOH Glycine 0.974 -0.003
HCOOH Formic acid 0.972 0.001
H2SO4 Sulfuric acid 0.970 0.002
NH2OH hydroxylamine 0.962 0.002
C3H6O 2-Propen-1-ol 0.960 0.003
H3O+ hydronium cation 0.976 0.006
H2O Water 0.958 0.006
CH2CHOH ethenol 0.960 0.006
HOSH hydrogen thioperoxide 0.961 0.007
CH3OH Methyl alcohol 0.956 0.007
HO2 Hydroperoxy radical 0.971 0.007
H2O+ water cation 0.999 0.008
C6H5OH phenol 0.956 0.008
CH2NOH formaldoxime 0.956 0.009
OH Hydroxyl radical 0.970 0.009
HOBr Hypobromous acid 0.961 0.010
HNO3 Nitric acid 0.964 0.010
H2O3 Hydrogen trioxide 0.963 0.010
HNO2 Nitrous acid 0.959 0.011
OH+ hydoxyl cation 1.029 0.011
CF3COOH trifluoroacetic acid 0.960 0.012
C2H6O2 1,2-Ethanediol 0.950 0.012
HOF Hypofluorous acid 0.960 0.013
HOCO+ Hydrocarboxyl cation 0.977 0.014
HOCH2COOH Hydroxyacetic acid 0.956 0.016
H2O2 Hydrogen peroxide 0.950 0.019
OH- hydroxide anion 0.964 0.021