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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
Cl2 Chlorine diatomic rClCl 1.988 2.296 0.309
IBr Iodine monobromide rBrI 2.469 2.727 0.258
ICl Iodine monochloride rClI 2.321 2.573 0.252
SO2 Sulfur dioxide rSO 1.432 1.620 0.188
Na2 Sodium diatomic rNaNa 3.079 3.238 0.159
O2 Oxygen diatomic rOO 1.208 1.331 0.124
IF Iodine monofluoride rFI 1.910 2.004 0.094
F2 Fluorine diatomic rFF 1.412 1.497 0.085
NaH sodium hydride rNaH 1.887 1.971 0.085
LiH Lithium Hydride rLiH 1.595 1.674 0.079
NO Nitric oxide rNO 1.154 1.218 0.065
BF Boron monofluoride rBF 1.267 1.320 0.053
12 molecules.