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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 SVWN/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 1.023 -0.371
NH3NH3 Ammonia Dimer rCC 1.389 1.030 -0.359
HNCS Isothiocyanic acid rCS 1.567 1.203 -0.363
HNCS Isothiocyanic acid rCN 1.207 1.564 0.358
CH3SO2NH2 methanesulfonamide rCN 1.207 1.655 0.448
NaK Sodium Potassium rNaK 3.589 3.386 -0.203
GaP Gallium monophosphide rPGa 2.110 2.402 0.292
GaP Gallium monophosphide rPGa 2.450 2.185 -0.265
ClOOCl Dichlorine dioxide rOO 1.426 1.266 -0.160
ClOOCl Dichlorine dioxide rOCl 1.704 1.824 0.120
Ar2 Argon dimer rArAr 3.758 3.363 -0.395
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.248 0.208
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.065 -0.175
AlP Aluminum monophosphide rAlP 2.220 2.062 -0.158
Na2 Sodium diatomic rNaNa 3.079 2.899 -0.180
Mg2 Magnesium diatomic rMgMg 3.891 3.355 -0.535
ZnCN Zinc monocyanide rCZn 1.950 1.828 -0.121
17 molecules.