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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)/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
HClO4 perchloric acid rHO 0.980 3.269 2.289
H2ONH3 Water Ammonia Dimer rNH 2.983 1.999 -0.984
HClO4 perchloric acid rOCl 1.414 1.709 0.295
HClO4 perchloric acid rOCl 1.641 1.457 -0.184
CaCl calcium monochloride rClCa 2.437 2.569 0.132
CaH Calcium monohydride rHCa 2.003 2.125 0.123
CaH Calcium monohydride rHCa 2.003 2.125 0.123
CaOH Calcium monohydroxide rOCa 1.976 2.075 0.099
Na2 Sodium diatomic rNaNa 3.079 3.166 0.087
CaF Calcuium monofluoride rFCa 1.967 2.043 0.076
ONNO NO dimer rNN 2.236 2.311 0.075
NaLi lithium sodium rLiNa 2.889 2.956 0.067
Li2 Lithium diatomic rLiLi 2.673 2.738 0.065
ClOOCl Dichlorine dioxide rOCl 1.704 1.769 0.065
HClO4 perchloric acid rOCl 1.404 1.468 0.064
Cl2 Chlorine diatomic rClCl 1.988 2.043 0.055
NaF sodium fluoride rNaF 1.926 1.979 0.053
HCF Fluoromethylene rCH 1.138 1.086 -0.052
PF phosphorus monofluoride rPF 1.593 1.644 0.052
ClF Chlorine monofluoride rFCl 1.628 1.679 0.050
20 molecules.