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 CCSD(T)=FULL/6-311G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
I2 Iodine diatomic rII 2.665 2.746 0.081
ICl Iodine monochloride rClI 2.321 2.392 0.072
IF Iodine monofluoride rFI 1.910 1.979 0.069
IBr Iodine monobromide rBrI 2.469 2.533 0.064
Cl2 Chlorine diatomic rClCl 1.988 2.052 0.064
5 molecules.