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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 M06-2X/6-31+G**

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 1.017 -0.372
HNCS Isothiocyanic acid rCN 1.207 1.577 0.370
HNCS Isothiocyanic acid rCS 1.567 1.197 -0.370
CH3SO2NH2 methanesulfonamide rCN 1.207 1.675 0.468
CaBr Calcium monobromide rCaBr 2.594 2.702 0.109
NaK Sodium Potassium rNaK 3.589 3.389 -0.200
GaP Gallium monophosphide rPGa 2.450 2.210 -0.240
Ne2 Neon dimer rNeNe 3.100 2.977 -0.123
Ar2 Argon dimer rArAr 3.758 4.118 0.360
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.270 0.230
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.077 -0.163
Be2 Beryllium diatomic rBeBe 2.460 2.748 0.288
CaH Calcium monohydride rCaH 2.003 2.118 0.116
CaS Calcium sulfide rSCa 2.318 2.484 0.166
AlP Aluminum monophosphide rAlP 2.220 2.089 -0.131
Na2 Sodium diatomic rNaNa 3.079 2.948 -0.131
Mg2 Magnesium diatomic rMgMg 3.891 3.783 -0.107
CaC Calcium monocarbide rCCa 2.302 2.424 0.122
19 molecules.