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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/cc-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.032 -0.362
NH3NH3 Ammonia Dimer rCC 1.389 1.035 -0.354
SO2F2 Sulfuryl fluoride rFS 1.530 1.635 0.105
HNCS Isothiocyanic acid rCN 1.207 1.589 0.383
HNCS Isothiocyanic acid rCS 1.567 1.223 -0.343
CH3SO2NH2 methanesulfonamide rCN 1.207 1.739 0.533
HClO4 perchloric acid rOCl 1.641 1.763 0.122
ClFO3 Perchloryl fluoride rFCl 1.598 1.739 0.141
BrF5 bromine pentafluoride rFBr 1.689 1.790 0.101
ClF3 Chlorine trifluoride rFCl 1.597 1.700 0.103
GaP Gallium monophosphide rPGa 2.450 2.260 -0.190
Ne2 Neon dimer rNeNe 3.100 2.556 -0.544
Ne2+ Neon dimer cation rNeNe 1.765 1.914 0.149
ClOOCl Dichlorine dioxide rOCl 1.704 1.970 0.266
ClOOCl Dichlorine dioxide rOO 1.426 1.244 -0.182
ClNO2 Nitryl chloride rNCl 1.840 1.972 0.132
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.322 0.282
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.117 -0.123
FSN Thiazyl fluoride rFS 1.643 1.746 0.103
AlP Aluminum monophosphide rAlP 2.220 2.107 -0.113
Mg2 Magnesium diatomic rMgMg 3.891 3.500 -0.391
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.735 0.132
Al2 Aluminum diatomic rAlAl 2.701 2.505 -0.197
23 molecules.