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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 B2PLYP/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 1.016 -0.373
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.673 0.309
HNCS Isothiocyanic acid rCN 1.207 1.573 0.367
HNCS Isothiocyanic acid rCS 1.567 1.206 -0.361
CH3SO2NH2 methanesulfonamide rCN 1.207 1.670 0.463
PF3 Phosphorus trifluoride rFP 1.561 1.672 0.111
GaP Gallium monophosphide rPGa 2.450 2.233 -0.217
Ar2 Argon dimer rArAr 3.758 3.878 0.120
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.278 0.238
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.082 -0.158
CaS Calcium sulfide rSCa 2.318 2.444 0.126
AlP Aluminum monophosphide rAlP 2.220 2.081 -0.139
13 molecules.