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18 10 26 16 45

HF/3-21G* for rOH

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


Differences greater than 0.080 are in the 0.080 bin. Differences less than -0.040 are in the -0.040 bin.

histogram chart 16
histogram chart 14 histogram chart
histogram chart 12 histogram chart
histogram chart 10 histogram chart
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 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-0.040 -0.030 -0.020 -0.010 0.000 0.010 0.020 0.030 0.040 0.050 0.060 0.070 0.080
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference C3H8O2 Propylene glycol-0.031
Most positive difference OH- hydroxide anion0.065

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C3H8O2 Propylene glycol 1.000 -0.031
HOCH2COOH Hydroxyacetic acid 0.989 -0.020
C3H8O2 1,3-Propanediol 0.980 -0.015
LiOH lithium hydroxide 0.969 -0.014
H2NCH2COOH Glycine 0.974 -0.005
CH3CH2OH Ethanol 0.971 -0.005
HCOOH Formic acid 0.972 -0.002
HClO4 perchloric acid 0.980 -0.002
HOCl hypochlorous acid 0.973 -0.000
H2SO4 Sulfuric acid 0.970 0.001
HO2 Hydroperoxy radical 0.971 0.002
H3O+ hydronium cation 0.976 0.003
HOI Hypoiodous acid 0.967 0.004
NH2OH hydroxylamine 0.962 0.005
CH2CHOH ethenol 0.960 0.006
C3H6O 2-Propen-1-ol 0.960 0.006
C6H5OH phenol 0.956 0.008
HOSH hydrogen thioperoxide 0.961 0.008
CF3COOH trifluoroacetic acid 0.960 0.009
H2O Water 0.958 0.009
HNO2 Nitrous acid 0.959 0.010
CH3OH Methyl alcohol 0.956 0.010
CH2NOH formaldoxime 0.956 0.011
H2O3 Hydrogen trioxide 0.963 0.011
HNO3 Nitric acid 0.964 0.011
HOBr Hypobromous acid 0.961 0.011
H2O+ water cation 0.999 0.011
MgOH magnesium hydroxide 0.940 0.012
HOCH2COOH Hydroxyacetic acid 0.956 0.013
C2H6O2 1,2-Ethanediol 0.950 0.015
HOF Hypofluorous acid 0.960 0.015
HOCO+ Hydrocarboxyl cation 0.977 0.016
OH Hydroxyl radical 0.970 0.016
OH+ hydoxyl cation 1.029 0.021
CaOH Calcium monohydroxide 0.930 0.028
KOH Potassium hydroxide 0.912 0.057
OH- hydroxide anion 0.964 0.065