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18 10 26 16 45

HSEh1PBE/6-31G** for rOH

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


Differences greater than 0.100 are in the 0.100 bin. Differences less than -0.020 are in the -0.020 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 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-0.020 -0.010 0.000 0.010 0.020 0.030 0.040 0.050 0.060 0.070 0.080 0.090 0.100
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference LiOH lithium hydroxide-0.018
Most positive difference KOH Potassium hydroxide0.045

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
LiOH lithium hydroxide 0.969 -0.018
CH3CH2OH Ethanol 0.971 -0.009
HClO4 perchloric acid 0.980 -0.006
HOCl hypochlorous acid 0.973 -0.005
HCOOH Formic acid 0.972 -0.002
NH2OH hydroxylamine 0.962 0.001
C3H6O 2-Propen-1-ol 0.960 0.002
H3O+ hydronium cation 0.976 0.002
H2O Water 0.958 0.003
H2O+ water cation 0.999 0.004
HOSH hydrogen thioperoxide 0.961 0.005
CH3OH Methyl alcohol 0.956 0.005
HO2 Hydroperoxy radical 0.971 0.005
OH Hydroxyl radical 0.970 0.005
OH+ hydoxyl cation 1.029 0.006
HOBr Hypobromous acid 0.961 0.007
H2O3 Hydrogen trioxide 0.963 0.007
CH2NOH formaldoxime 0.956 0.007
HNO3 Nitric acid 0.964 0.008
CF3COOH trifluoroacetic acid 0.960 0.009
HOF Hypofluorous acid 0.960 0.010
OH- hydroxide anion 0.964 0.013
H2O2 Hydrogen peroxide 0.950 0.017
KOH Potassium hydroxide 0.912 0.045