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18 10 26 16 45

QCISD/3-21G* for rOH

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


Differences greater than 0.110 are in the 0.110 bin. Differences less than -0.010 are in the -0.010 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
histogram chart 2 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
-0.010 0.000 0.010 0.020 0.030 0.040 0.050 0.060 0.070 0.080 0.090 0.100 0.110
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference HOCH2COOH Hydroxyacetic acid0.007
Most positive difference OH- hydroxide anion0.102

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
HOCH2COOH Hydroxyacetic acid 0.989 0.007
LiOH lithium hydroxide 0.969 0.010
C3H8O2 1,3-Propanediol 0.980 0.011
H3O+ hydronium cation 0.976 0.016
H2NCH2COOH Glycine 0.974 0.022
CH3CH2OH Ethanol 0.971 0.023
HClO4 perchloric acid 0.980 0.024
HCOOH Formic acid 0.972 0.025
HOCl hypochlorous acid 0.973 0.031
NH2OH hydroxylamine 0.962 0.033
H2O+ water cation 0.999 0.034
HOCO+ Hydrocarboxyl cation 0.977 0.034
CH2CHOH ethenol 0.960 0.034
C3H6O 2-Propen-1-ol 0.960 0.034
CF3COOH trifluoroacetic acid 0.960 0.035
H2O Water 0.958 0.035
HO2 Hydroperoxy radical 0.971 0.035
HOI Hypoiodous acid 0.967 0.035
HOSH hydrogen thioperoxide 0.961 0.037
CH3OH Methyl alcohol 0.956 0.038
CH2NOH formaldoxime 0.956 0.040
HNO3 Nitric acid 0.964 0.040
HOCH2COOH Hydroxyacetic acid 0.956 0.040
H2O3 Hydrogen trioxide 0.963 0.041
HOBr Hypobromous acid 0.961 0.042
HNO2 Nitrous acid 0.959 0.042
OH Hydroxyl radical 0.970 0.045
OH+ hydoxyl cation 1.029 0.045
HOF Hypofluorous acid 0.960 0.045
KOH Potassium hydroxide 0.912 0.078
OH- hydroxide anion 0.964 0.102