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

B2PLYP=FULLultrafine/aug-cc-pVTZ for rOH

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


Differences greater than 2.200 are in the 2.200 bin. Differences less than -0.200 are in the -0.200 bin.

histogram chart 10
histogram chart 8
histogram chart 6 histogram chart
histogram chart 4 histogram chart
histogram chart 2 histogram chart
histogram chart 0 histogram chart histogram chart
-0.200 0.000 0.200 0.400 0.600 0.800 1.000 1.200 1.400 1.600 1.800 2.000 2.200
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference CH3CH2OH Ethanol-0.011
Most positive difference H2SO4 Sulfuric acid1.875

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH3CH2OH Ethanol 0.971 -0.011
HOCl hypochlorous acid 0.973 -0.007
HCOOH Formic acid 0.972 -0.003
NH2OH hydroxylamine 0.962 -0.002
H2O Water 0.958 0.002
HNO3 Nitric acid 0.964 0.007
HOF Hypofluorous acid 0.960 0.009
H2O2 Hydrogen peroxide 0.950 0.015
H2SO4 Sulfuric acid 0.970 1.875