return to home page

IV.D.7. (XVIII.A.2.)

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 M06-2X/LANL2DZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 3.288 0.209
Cl2 Chlorine diatomic rClCl 1.988 2.188 0.201
IBr Iodine monobromide rBrI 2.469 2.642 0.173
SO2 Sulfur dioxide rSO 1.432 1.584 0.152
BF Boron monofluoride rBF 1.267 1.345 0.079
AlF3 Aluminum trifluoride rAlF 1.630 1.682 0.052
6 molecules.