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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 HSEh1PBE/CEP-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 3.384 0.305
Cl2 Chlorine diatomic rClCl 1.988 2.177 0.190
SO2 Sulfur dioxide rSO 1.432 1.616 0.184
ICl Iodine monochloride rClI 2.321 2.472 0.151
IBr Iodine monobromide rBrI 2.469 2.602 0.133
IF Iodine monofluoride rFI 1.910 2.009 0.099
LiH Lithium Hydride rLiH 1.595 1.672 0.077
BF Boron monofluoride rBF 1.267 1.334 0.067
AlF3 Aluminum trifluoride rAlF 1.630 1.695 0.065
O2 Oxygen diatomic rOO 1.208 1.261 0.053
10 molecules.