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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 CCSD=FULL/6-31G(2df,p)

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.672 0.308
HNCS Isothiocyanic acid rCS 1.567 1.192 -0.375
HNCS Isothiocyanic acid rCN 1.207 1.572 0.365
CH3SO2NH2 methanesulfonamide rCN 1.207 1.651 0.444
PF3 Phosphorus trifluoride rFP 1.561 1.669 0.108
GaP Gallium monophosphide rPGa 2.450 2.210 -0.240
Ar2 Argon dimer rArAr 3.758 3.908 0.150
CrH Chromium hydride rHCr 1.655 1.772 0.117
CaS Calcium sulfide rSCa 2.318 2.446 0.128
9 molecules.