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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/CEP-121G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.185 0.197
SO2 Sulfur dioxide rSO 1.432 1.614 0.182
ICl Iodine monochloride rClI 2.321 2.478 0.157
IBr Iodine monobromide rBrI 2.469 2.609 0.140
IF Iodine monofluoride rFI 1.910 2.013 0.103
Na2 Sodium diatomic rNaNa 3.079 3.171 0.092
AlF3 Aluminum trifluoride rAlF 1.630 1.696 0.066
BF Boron monofluoride rBF 1.267 1.330 0.063
O2 Oxygen diatomic rOO 1.208 1.264 0.056
HCl Hydrogen chloride rHCl 1.275 1.330 0.056
10 molecules.