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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 TPSSh/6-31G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.019 -0.375
NH3NH3 Ammonia Dimer rCC 1.389 1.022 -0.367
HNCS Isothiocyanic acid rCN 1.207 1.579 0.373
HNCS Isothiocyanic acid rCS 1.567 1.211 -0.355
CH3SO2NH2 methanesulfonamide rCN 1.207 1.700 0.494
GaP Gallium monophosphide rPGa 2.450 2.217 -0.233
ClOOCl Dichlorine dioxide rOCl 1.704 1.836 0.131
ClOOCl Dichlorine dioxide rOO 1.426 1.312 -0.114
Ar2 Argon dimer rArAr 3.758 4.011 0.253
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.285 0.245
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.089 -0.151
CaH Calcium monohydride rCaH 2.003 2.115 0.113
CaS Calcium sulfide rSCa 2.318 2.476 0.158
AlP Aluminum monophosphide rAlP 2.220 2.083 -0.137
Mg2 Magnesium diatomic rMgMg 3.891 3.554 -0.336
CaC Calcium monocarbide rCCa 2.302 2.418 0.117
16 molecules.