return to home page Computational Chemistry Comparison and Benchmark DataBase Release 17b (September 2015) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated; Geometry; Bad Calculations; Bad Calculated Bond Lengths OR Resources; Bad Calculations; Geometry; Bad Calculated Bond Lengths

Bad Calculated Bond Lengths

List of molecules with calculated bond lengths that differ by more than 0.050 Å from experimental bond lengths.

Calculated at B3LYPultrafine/3-21G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 2.270 -0.809
O2 Oxygen diatomic rOO 1.208 1.300 0.093
ICl Iodine monochloride rClI 2.321 2.389 0.068
Cl2 Chlorine diatomic rClCl 1.988 2.045 0.057
HF Hydrogen fluoride rHF 0.917 0.969 0.052
5 molecules.