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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 HSEh1PBE/CEP-121G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.179 0.191
SO2 Sulfur dioxide rSO 1.432 1.609 0.177
IBr Iodine monobromide rBrI 2.469 2.602 0.133
Na2 Sodium diatomic rNaNa 3.079 3.184 0.105
AlF3 Aluminum trifluoride rAlF 1.630 1.693 0.063
BF Boron monofluoride rBF 1.267 1.328 0.062
HCl Hydrogen chloride rHCl 1.275 1.328 0.054
O2 Oxygen diatomic rOO 1.208 1.258 0.050
8 molecules.