return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules

Compare Bonds

18 10 26 16 45

M06-2X/cc-pVTZ for rOH

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


Differences greater than 0.035 are in the 0.035 bin. Differences less than -0.025 are in the -0.025 bin.

histogram chart 10
histogram chart 8
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
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-0.025 -0.020 -0.015 -0.010 -0.005 0.000 0.005 0.010 0.015 0.020 0.025 0.030 0.035
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference LiOH lithium hydroxide-0.020
Most positive difference H2O2 Hydrogen peroxide0.013

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
LiOH lithium hydroxide 0.969 -0.020
CH3CH2OH Ethanol 0.971 -0.012
HOCl hypochlorous acid 0.973 -0.009
HClO4 perchloric acid 0.980 -0.008
OH Hydroxyl radical 0.970 -0.004
HCOOH Formic acid 0.972 -0.004
NH2OH hydroxylamine 0.962 -0.003
C3H6O 2-Propen-1-ol 0.960 -0.001
HOSH hydrogen thioperoxide 0.961 0.001
H2O Water 0.958 0.001
HO2 Hydroperoxy radical 0.971 0.001
OH+ hydoxyl cation 1.029 0.001
CH3OH Methyl alcohol 0.956 0.002
HOBr Hypobromous acid 0.961 0.002
OH- hydroxide anion 0.964 0.003
H3O+ hydronium cation 0.976 0.003
CH3CHNOH Acetaldoxime 0.956 0.003
H2O3 Hydrogen trioxide 0.963 0.004
H2O+ water cation 0.999 0.004
CH2NOH formaldoxime 0.956 0.005
HNO3 Nitric acid 0.964 0.005
HOF Hypofluorous acid 0.960 0.008
CF3COOH trifluoroacetic acid 0.960 0.008
H2O2 Hydrogen peroxide 0.950 0.013