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IV.D.7. (XVIII.A.2.)

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 QCISD(TQ)/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.272 0.284
SO2 Sulfur dioxide rSO 1.432 1.643 0.211
F2 Fluorine diatomic rFF 1.412 1.551 0.139
O2 Oxygen diatomic rOO 1.208 1.286 0.079
BF Boron monofluoride rBF 1.267 1.345 0.078
NO Nitric oxide rNO 1.154 1.213 0.059
BF3 Borane, trifluoro- rBF 1.307 1.363 0.056
HCl Hydrogen chloride rHCl 1.275 1.327 0.052
8 molecules.