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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**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.024 -0.370
NH3NH3 Ammonia Dimer rCC 1.389 1.032 -0.357
H2ONH3 Water Ammonia Dimer rNH 2.983 1.763 -1.220
HNCS Isothiocyanic acid rCN 1.207 1.573 0.366
HNCS Isothiocyanic acid rCS 1.567 1.209 -0.357
CH3SO2NH2 methanesulfonamide rCN 1.207 1.677 0.470
NaK Sodium Potassium rNaK 3.589 3.405 -0.184
GaP Gallium monophosphide rPGa 2.110 2.397 0.287
GaP Gallium monophosphide rPGa 2.450 2.189 -0.261
ClOOCl Dichlorine dioxide rOO 1.426 1.260 -0.166
ClOOCl Dichlorine dioxide rOCl 1.704 1.868 0.164
Ar2 Argon dimer rArAr 3.758 3.402 -0.356
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.256 0.216
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.073 -0.167
CaH Calcium monohydride rCaH 2.003 2.115 0.113
CaS Calcium sulfide rSCa 2.318 2.452 0.134
AlP Aluminum monophosphide rAlP 2.220 2.071 -0.149
Na2 Sodium diatomic rNaNa 3.079 2.970 -0.109
Mg2 Magnesium diatomic rMgMg 3.891 3.381 -0.510
19 molecules.