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18 10 26 16 45

LSDA/cc-pVDZ for rOH

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


Differences greater than 0.055 are in the 0.055 bin. Differences less than -0.005 are in the -0.005 bin.

histogram chart 10
histogram chart 8
histogram chart 6 histogram chart
histogram chart 4 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
-0.005 0.000 0.005 0.010 0.015 0.020 0.025 0.030 0.035 0.040 0.045 0.050 0.055
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference C3H8O2 1,3-Propanediol-0.004
Most positive difference OH+ hydoxyl cation0.036

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C3H8O2 1,3-Propanediol 0.980 -0.004
LiOH lithium hydroxide 0.969 -0.003
HClO4 perchloric acid 0.980 0.010
HOCl hypochlorous acid 0.973 0.011
NH2OH hydroxylamine 0.962 0.015
C3H6O 2-Propen-1-ol 0.960 0.015
H2SO4 Sulfuric acid 0.970 0.016
HCOOH Formic acid 0.972 0.017
H2O Water 0.958 0.018
HO2 Hydroperoxy radical 0.971 0.019
CH3OH Methyl alcohol 0.956 0.019
H3O+ hydronium cation 0.976 0.019
CH2CHOH ethenol 0.960 0.021
CH2NOH formaldoxime 0.956 0.022
HOBr Hypobromous acid 0.961 0.023
OH Hydroxyl radical 0.970 0.023
HNO3 Nitric acid 0.964 0.024
H2O3 Hydrogen trioxide 0.963 0.025
HNO2 Nitrous acid 0.959 0.025
HOF Hypofluorous acid 0.960 0.027
CF3COOH trifluoroacetic acid 0.960 0.027
HOCO+ Hydrocarboxyl cation 0.977 0.027
MgOH magnesium hydroxide 0.940 0.030
OH- hydroxide anion 0.964 0.032
H2O2 Hydrogen peroxide 0.950 0.032
OH+ hydoxyl cation 1.029 0.036