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18 10 26 16 45

HF/daug-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-0.058
Most positive difference H2SO4 Sulfuric acid1.843

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C3H8O2 Propylene glycol 1.000 -0.058
C3H8O2 1,3-Propanediol 0.980 -0.041
LiOH lithium hydroxide 0.969 -0.038
CH3CH2OH Ethanol 0.971 -0.032
HOCl hypochlorous acid 0.973 -0.029
HClO4 perchloric acid 0.980 -0.028
H2NCH2COOH Glycine 0.974 -0.028
HCOOH Formic acid 0.972 -0.025
HO2 Hydroperoxy radical 0.971 -0.024
NH2OH hydroxylamine 0.962 -0.023
OH- hydroxide anion 0.964 -0.021
OH+ hydoxyl cation 1.029 -0.020
HOSH hydrogen thioperoxide 0.961 -0.019
CH2CHOH ethenol 0.960 -0.019
OH Hydroxyl radical 0.970 -0.018
HOBr Hypobromous acid 0.961 -0.018
H2O+ water cation 0.999 -0.018
H2O3 Hydrogen trioxide 0.963 -0.017
H2O Water 0.958 -0.017
CH3CHNOH Acetaldoxime 0.956 -0.017
CH2NOH formaldoxime 0.956 -0.016
C6H5OH phenol 0.956 -0.016
H3O+ hydronium cation 0.976 -0.016
HNO3 Nitric acid 0.964 -0.015
HNO2 Nitrous acid 0.959 -0.015
HOF Hypofluorous acid 0.960 -0.014
CF3COOH trifluoroacetic acid 0.960 -0.013
C2H6O2 1,2-Ethanediol 0.950 -0.011
MgOH magnesium hydroxide 0.940 -0.010
HOCO+ Hydrocarboxyl cation 0.977 -0.009
H2O2 Hydrogen peroxide 0.950 -0.007
H2SO4 Sulfuric acid 0.970 1.843