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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 MP4/cc-pVTZ

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
HNCS Isothiocyanic acid rCN 1.207 1.582 0.376
HNCS Isothiocyanic acid rCS 1.567 1.219 -0.348
N2O3 Dinitrogen trioxide rNN 1.864 1.968 0.104
GaP Gallium monophosphide rPGa 2.450 2.220 -0.230
Ne2 Neon dimer rNeNe 3.100 2.976 -0.124
Ar2 Argon dimer rArAr 3.758 4.062 0.304
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.281 0.241
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.090 -0.150
Be2 Beryllium diatomic rBeBe 2.460 2.568 0.108
FO2 Dioxygen monofluoride rFO 1.649 2.683 1.034
AlP Aluminum monophosphide rAlP 2.220 2.085 -0.135
13 molecules.