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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/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.261 0.273
SO2 Sulfur dioxide rSO 1.432 1.626 0.194
CaOH Calcium monohydroxide rOCa 1.976 2.102 0.126
F2 Fluorine diatomic rFF 1.412 1.523 0.111
Na2 Sodium diatomic rNaNa 3.079 3.189 0.110
HO2 Hydroperoxy radical rOO 1.331 1.439 0.109
HO2 Hydroperoxy radical rOO 1.331 1.439 0.109
BF Boron monofluoride rBF 1.267 1.344 0.078
LiH Lithium Hydride rLiH 1.595 1.672 0.077
CS carbon monosulfide rCS 1.535 1.607 0.072
CuCl Copper monochloride rCuCl 2.051 2.118 0.067
O2 Oxygen diatomic rOO 1.208 1.271 0.063
AlF3 Aluminum trifluoride rAlF 1.630 1.685 0.055
BF3 Borane, trifluoro- rBF 1.307 1.361 0.054
HCl Hydrogen chloride rHCl 1.275 1.326 0.052
15 molecules.