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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/SDD

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.213 0.225
ICl Iodine monochloride rClI 2.321 2.498 0.177
SO2 Sulfur dioxide rSO 1.432 1.588 0.156
IBr Iodine monobromide rBrI 2.469 2.623 0.154
IF Iodine monofluoride rFI 1.910 2.016 0.107
BF Boron monofluoride rBF 1.267 1.347 0.080
AlF3 Aluminum trifluoride rAlF 1.630 1.686 0.056
O2 Oxygen diatomic rOO 1.208 1.260 0.053
8 molecules.