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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 CCSD(T)=FULL/3-21G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
O2 Oxygen diatomic rOO 1.208 1.331 0.124
Na2 Sodium diatomic rNaNa 3.079 3.181 0.102
F2 Fluorine diatomic rFF 1.412 1.497 0.085
LiH Lithium Hydride rLiH 1.595 1.674 0.079
ICl Iodine monochloride rClI 2.321 2.397 0.076
NaH sodium hydride rNaH 1.887 1.956 0.069
NO Nitric oxide rNO 1.154 1.218 0.065
Cl2 Chlorine diatomic rClCl 1.988 2.045 0.057
BF Boron monofluoride rBF 1.267 1.320 0.053
IF Iodine monofluoride rFI 1.910 1.961 0.051
10 molecules.