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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 B3PW91/LANL2DZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.210 0.222
Na2 Sodium diatomic rNaNa 3.079 3.266 0.188
IBr Iodine monobromide rBrI 2.469 2.656 0.187
ICl Iodine monochloride rClI 2.321 2.496 0.175
SO2 Sulfur dioxide rSO 1.432 1.606 0.173
IF Iodine monofluoride rFI 1.910 2.003 0.094
BF Boron monofluoride rBF 1.267 1.347 0.080
AlF3 Aluminum trifluoride rAlF 1.630 1.688 0.058
O2 Oxygen diatomic rOO 1.208 1.260 0.053
9 molecules.