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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 PBEPBE/6-31+G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.024 -0.370
NH3NH3 Ammonia Dimer rCC 1.389 1.027 -0.362
CaO Calcium monoxide rOCa 1.822 2.060 0.238
HNCS Isothiocyanic acid rCN 1.207 1.583 0.376
HNCS Isothiocyanic acid rCS 1.567 1.221 -0.346
CH3SO2NH2 methanesulfonamide rCN 1.207 1.716 0.510
HClO4 perchloric acid rOCl 1.641 1.755 0.114
ClFO3 Perchloryl fluoride rFCl 1.598 1.737 0.139
CaBr Calcium monobromide rCaBr 2.594 2.716 0.123
LiK Lithium Potassium rLiK 3.270 3.393 0.123
GaP Gallium monophosphide rPGa 2.450 2.216 -0.234
CaOH Calcium monohydroxide rOCa 1.976 2.110 0.134
Ne2+ Neon dimer cation rNeNe 1.765 1.922 0.157
ClOOCl Dichlorine dioxide rOCl 1.704 1.936 0.232
ClOOCl Dichlorine dioxide rOO 1.426 1.266 -0.160
Ar2 Argon dimer rArAr 3.758 3.998 0.240
ClNO2 Nitryl chloride rNCl 1.840 1.941 0.101
CaF Calcium monofluoride rFCa 1.967 2.095 0.128
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.296 0.256
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.098 -0.142
CaH Calcium monohydride rCaH 2.003 2.132 0.129
CaCl calcium monochloride rClCa 2.437 2.576 0.139
CaS Calcium sulfide rSCa 2.318 2.493 0.175
AlP Aluminum monophosphide rAlP 2.220 2.094 -0.126
Mg2 Magnesium diatomic rMgMg 3.891 3.499 -0.392
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.724 0.121
Al2 Aluminum diatomic rAlAl 2.701 2.496 -0.205
ONNO NO dimer rNN 2.236 2.034 -0.202
CaC Calcium monocarbide rCCa 2.302 2.453 0.152
29 molecules.