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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 MP3/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.243 0.255
SO2 Sulfur dioxide rSO 1.432 1.597 0.165
Na2 Sodium diatomic rNaNa 3.079 3.178 0.099
F2 Fluorine diatomic rFF 1.412 1.497 0.086
BF Boron monofluoride rBF 1.267 1.335 0.068
LiH Lithium Hydride rLiH 1.595 1.659 0.064
AlF3 Aluminum trifluoride rAlF 1.630 1.681 0.051
7 molecules.