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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/CEP-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 3.387 0.308
Cl2 Chlorine diatomic rClCl 1.988 2.169 0.181
SO2 Sulfur dioxide rSO 1.432 1.591 0.159
IBr Iodine monobromide rBrI 2.469 2.596 0.127
LiH Lithium Hydride rLiH 1.595 1.664 0.069
BF Boron monofluoride rBF 1.267 1.326 0.059
AlF3 Aluminum trifluoride rAlF 1.630 1.683 0.053
7 molecules.