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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 SVWN/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.178 0.190
SO2 Sulfur dioxide rSO 1.432 1.613 0.181
AlCl Aluminum monochloride rAlCl 2.130 2.259 0.129
Na2 Sodium diatomic rNaNa 3.079 2.980 -0.099
HCl Hydrogen chloride rHCl 1.275 1.330 0.055
BF Boron monofluoride rBF 1.267 1.318 0.051
6 molecules.