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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 B3LYPultrafine/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 1.021 -0.368
H2ONH3 Water Ammonia Dimer rNH 2.983 1.941 -1.042
HNCS Isothiocyanic acid rCN 1.207 1.581 0.374
HNCS Isothiocyanic acid rCS 1.567 1.208 -0.359
CH3SO2NH2 methanesulfonamide rCN 1.207 1.701 0.494
He2+ helium dimer cation rHeHe 1.081 1.220 0.140
CaBr Calcium monobromide rCaBr 2.594 2.699 0.106
GaP Gallium monophosphide rPGa 2.450 2.243 -0.207
Ne2 Neon dimer rNeNe 3.100 2.506 -0.594
ClOOCl Dichlorine dioxide rOCl 1.704 1.810 0.106
Ar2 Argon dimer rArAr 3.758 4.339 0.581
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.295 0.255
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.093 -0.147
CaH Calcium monohydride rCaH 2.003 2.123 0.121
CaS Calcium sulfide rSCa 2.318 2.490 0.172
AlP Aluminum monophosphide rAlP 2.220 2.093 -0.127
Al2 Aluminum diatomic rAlAl 2.701 2.514 -0.187
CaC Calcium monocarbide rCCa 2.302 2.430 0.128
19 molecules.