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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 B1B95/6-31G(2df,p)

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
H2ONH3 Water Ammonia Dimer rNH 2.983 1.957 -1.026
CaO Calcium monoxide rOCa 1.822 1.948 0.126
HNCS Isothiocyanic acid rCS 1.567 1.197 -0.369
HNCS Isothiocyanic acid rCN 1.207 1.565 0.358
CH3SO2NH2 methanesulfonamide rCN 1.207 1.657 0.450
GaP Gallium monophosphide rPGa 2.450 2.212 -0.238
Ne2 Neon dimer rNeNe 3.100 2.584 -0.516
Ar2 Argon dimer rArAr 3.758 4.029 0.271
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.266 0.226
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.075 -0.165
AlP Aluminum monophosphide rAlP 2.220 2.072 -0.148
Mg2 Magnesium diatomic rMgMg 3.891 3.642 -0.248
Al2 Aluminum diatomic rAlAl 2.701 2.479 -0.222
15 molecules.