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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/aug-cc-pVTZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.673 0.309
HNCS Isothiocyanic acid rCS 1.567 1.192 -0.374
HNCS Isothiocyanic acid rCN 1.207 1.571 0.364
CH3SO2NH2 methanesulfonamide rCN 1.207 1.665 0.458
PF3 Phosphorus trifluoride rFP 1.561 1.672 0.111
GaP Gallium monophosphide rPGa 2.450 2.252 -0.198
Ar2 Argon dimer rArAr 3.758 4.112 0.354
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.268 0.228
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.077 -0.163
Be2 Beryllium diatomic rBeBe 2.460 2.743 0.283
AlP Aluminum monophosphide rAlP 2.220 2.095 -0.125
Na2 Sodium diatomic rNaNa 3.079 2.948 -0.131
14 molecules.