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: 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 HSEh1PBE/CEP-31G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
SO2 Sulfur dioxide rSO 1.432 1.616 0.184
Cl2 Chlorine diatomic rClCl 1.988 2.177 0.190
IBr Iodine monobromide rBrI 2.469 2.602 0.133
ICl Iodine monochloride rClI 2.321 2.472 0.151
Na2 Sodium diatomic rNaNa 3.079 3.384 0.305
5 molecules.