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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 B3LYP/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 1.017 -0.377
NH3NH3 Ammonia Dimer rCC 1.389 1.018 -0.371
H2ONH3 Water Ammonia Dimer rNH 2.983 1.997 -0.986
C4H4N2O2 Uracil rNH 0.836 1.006 0.170
C4H4N2O2 Uracil rCH 0.931 1.079 0.148
C4H4N2O2 Uracil rNH 0.877 1.009 0.132
C4H4N2O2 Uracil rCH 0.957 1.084 0.127
CaO Calcium monoxide rOCa 1.822 1.961 0.139
HNCS Isothiocyanic acid rCN 1.207 1.573 0.366
HNCS Isothiocyanic acid rCS 1.567 1.202 -0.364
CH3SO2NH2 methanesulfonamide rCN 1.207 1.677 0.470
GaP Gallium monophosphide rPGa 2.450 2.239 -0.211
Ne2 Neon dimer rNeNe 3.100 2.446 -0.654
Cu2 Copper dimer rCuCu 2.220 2.017 -0.203
Ar2 Argon dimer rArAr 3.758 3.947 0.189
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.288 0.248
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.087 -0.153
CaS Calcium sulfide rSCa 2.318 2.435 0.117
AlP Aluminum monophosphide rAlP 2.220 2.086 -0.134
Al2 Aluminum diatomic rAlAl 2.701 2.501 -0.200
ONNO NO dimer rNN 2.236 1.854 -0.382
21 molecules.