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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 mPW1PW91/CEP-121G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.177 0.189
SO2 Sulfur dioxide rSO 1.432 1.607 0.175
IBr Iodine monobromide rBrI 2.469 2.600 0.131
Na2 Sodium diatomic rNaNa 3.079 3.175 0.096
AlF3 Aluminum trifluoride rAlF 1.630 1.692 0.062
BF Boron monofluoride rBF 1.267 1.327 0.060
HCl Hydrogen chloride rHCl 1.275 1.327 0.052
7 molecules.