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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)/3-21G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CaH Calcium monohydride rHCa 2.003 2.216 0.213
CaH Calcium monohydride rHCa 2.003 2.215 0.213
CaCl calcium monochloride rClCa 2.437 2.635 0.199
O2 Oxygen diatomic rOO 1.208 1.331 0.124
Na2 Sodium diatomic rNaNa 3.079 3.190 0.111
CaOH Calcium monohydroxide rOCa 1.976 2.080 0.104
F2 Fluorine diatomic rFF 1.412 1.497 0.085
LiH Lithium Hydride rLiH 1.595 1.674 0.079
CH3I methyl iodide rCI 2.136 2.212 0.077
NO Nitric oxide rNO 1.154 1.218 0.065
Cl2 Chlorine diatomic rClCl 1.988 2.045 0.057
CaOH Calcium monohydroxide rHO 0.930 0.986 0.056
BF Boron monofluoride rBF 1.267 1.320 0.053
13 molecules.