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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 QCISD(T)/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.268 0.280
CaCl calcium monochloride rClCa 2.437 2.717 0.280
SO2 Sulfur dioxide rSO 1.432 1.665 0.232
CaH Calcium monohydride rHCa 2.003 2.214 0.212
CaH Calcium monohydride rHCa 2.003 2.214 0.212
CaF Calcium monofluoride rFCa 1.967 2.117 0.150
CuCl Copper monochloride rCuCl 2.051 1.902 -0.149
CuF Copper monofluoride rCuF 1.745 1.611 -0.134
F2 Fluorine diatomic rFF 1.412 1.544 0.133
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 1.625 0.090
BF Boron monofluoride rBF 1.267 1.347 0.081
O2 Oxygen diatomic rOO 1.208 1.285 0.077
LiH Lithium Hydride rLiH 1.595 1.672 0.077
LiBr Lithium Bromide rLiBr 2.170 2.234 0.063
AlF3 Aluminum trifluoride rAlF 1.630 1.688 0.058
BF3 Borane, trifluoro- rBF 1.307 1.365 0.058
HCl Hydrogen chloride rHCl 1.275 1.327 0.052
NO Nitric oxide rNO 1.154 1.204 0.050
20 molecules.