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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 PBEPBEultrafine/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.208 0.220
SO2 Sulfur dioxide rSO 1.432 1.634 0.202
F2 Fluorine diatomic rFF 1.412 1.484 0.072
BF Boron monofluoride rBF 1.267 1.336 0.069
AlF3 Aluminum trifluoride rAlF 1.630 1.699 0.069
O2 Oxygen diatomic rOO 1.208 1.275 0.067
HCl Hydrogen chloride rHCl 1.275 1.328 0.053
BF3 Borane, trifluoro- rBF 1.307 1.359 0.052
8 molecules.