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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 CCD/6-31G(2df,p)

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
CaO Calcium monoxide rOCa 1.822 1.989 0.167
HNCS Isothiocyanic acid rCS 1.567 1.195 -0.371
HNCS Isothiocyanic acid rCN 1.207 1.574 0.367
CH3SO2NH2 methanesulfonamide rCN 1.207 1.656 0.450
N2O3 Dinitrogen trioxide rNN 1.864 1.711 -0.153
NaK Sodium Potassium rNaK 3.589 3.459 -0.130
GaP Gallium monophosphide rPGa 2.450 2.242 -0.208
Ne2 Neon dimer rNeNe 3.100 2.542 -0.558
Cu2 Copper dimer rCuCu 2.220 2.049 -0.170
Ar2 Argon dimer rArAr 3.758 3.960 0.202
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.273 0.233
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.080 -0.160
CrH Chromium hydride rHCr 1.655 1.779 0.124
Be2 Beryllium diatomic rBeBe 2.460 4.132 1.672
CaS Calcium sulfide rSCa 2.318 2.444 0.127
AlP Aluminum monophosphide rAlP 2.220 2.082 -0.138
K2 Potassium dimer rKK 3.905 4.032 0.127
Mg2 Magnesium diatomic rMgMg 3.891 4.488 0.597
20 molecules.