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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 CCSD(T)/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.269 0.281
CaCl calcium monochloride rClCa 2.437 2.716 0.279
SO2 Sulfur dioxide rSO 1.432 1.655 0.223
CaH Calcium monohydride rHCa 2.003 2.214 0.211
CaH Calcium monohydride rHCa 2.003 2.214 0.211
CaF Calcuium monofluoride rFCa 1.967 2.116 0.149
F2 Fluorine diatomic rFF 1.412 1.547 0.135
CaOH Calcium monohydroxide rOCa 1.976 2.105 0.129
Na2 Sodium diatomic rNaNa 3.079 3.189 0.110
CS carbon monosulfide rCS 1.535 1.621 0.086
BF Boron monofluoride rBF 1.267 1.346 0.080
LiH Lithium Hydride rLiH 1.595 1.672 0.077
O2 Oxygen diatomic rOO 1.208 1.283 0.076
CuCl Copper monochloride rCuCl 2.051 2.118 0.067
LiBr Lithium Bromide rLiBr 2.170 2.234 0.063
CuO Copper Monoxide rCuO 1.724 1.667 -0.058
AlF3 Aluminum trifluoride rAlF 1.630 1.687 0.057
BF3 Borane, trifluoro- rBF 1.307 1.364 0.057
HCl Hydrogen chloride rHCl 1.275 1.326 0.052
19 molecules.