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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/6-31+G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.016 -0.378
NH3NH3 Ammonia Dimer rCC 1.389 1.018 -0.371
CaO Calcium monoxide rOCa 1.822 2.053 0.231
HNCS Isothiocyanic acid rCN 1.207 1.579 0.372
HNCS Isothiocyanic acid rCS 1.567 1.209 -0.358
CH3SO2NH2 methanesulfonamide rCN 1.207 1.698 0.491
ClFO3 Perchloryl fluoride rFCl 1.598 1.705 0.107
CaBr Calcium monobromide rCaBr 2.594 2.721 0.127
LiK Lithium Potassium rLiK 3.270 3.371 0.101
GaP Gallium monophosphide rPGa 2.450 2.228 -0.222
CaOH Calcium monohydroxide rOCa 1.976 2.105 0.129
Ar2 Argon dimer rArAr 3.758 4.947 1.189
CaF Calcium monofluoride rFCa 1.967 2.087 0.120
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.294 0.254
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.093 -0.147
CaH Calcium monohydride rCaH 2.003 2.121 0.119
CaCl calcium monochloride rClCa 2.437 2.579 0.142
CaS Calcium sulfide rSCa 2.318 2.494 0.177
AlP Aluminum monophosphide rAlP 2.220 2.094 -0.126
Al2 Aluminum diatomic rAlAl 2.701 2.513 -0.188
ONNO NO dimer rNN 2.236 1.961 -0.275
CaC Calcium monocarbide rCCa 2.302 2.448 0.147
22 molecules.