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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 BLYP/aug-cc-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.904 0.101
HNCS Isothiocyanic acid rCN 1.207 1.596 0.389
HNCS Isothiocyanic acid rCS 1.567 1.225 -0.342
CH3SO2NH2 methanesulfonamide rCN 1.207 1.764 0.557
ClFO3 Perchloryl fluoride rFCl 1.598 1.798 0.200
ClFO3 Perchloryl fluoride rClO 1.400 1.506 0.106
H2SO4 Sulfuric acid rSO 1.574 1.692 0.118
BrF5 bromine pentafluoride rFBr 1.689 1.802 0.113
ClF3 Chlorine trifluoride rFCl 1.597 1.709 0.113
ClF3 Chlorine trifluoride rFCl 1.697 1.800 0.104
He2+ helium dimer cation rHeHe 1.081 1.183 0.102
S2Cl2 Disulfur dichloride rSCl 2.057 2.193 0.136
OClO Chlorine dioxide rClO 1.470 1.578 0.109
N2O4 Dinitrogen tetroxide rNN 1.782 1.914 0.132
N2O3 Dinitrogen trioxide rNO 1.142 3.611 2.469
N2O3 Dinitrogen trioxide rNO 1.202 2.676 1.474
N2O3 Dinitrogen trioxide rNO 1.217 1.984 0.767
N2O3 Dinitrogen trioxide rNN 1.864 1.155 -0.709
GaP Gallium monophosphide rPGa 2.450 2.300 -0.150
ClOOCl Dichlorine dioxide rOCl 1.704 1.971 0.267
ClOOCl Dichlorine dioxide rOO 1.426 1.266 -0.160
Ar2 Argon dimer rArAr 3.758 6.314 2.556
ClNO2 Nitryl chloride rNCl 1.840 1.984 0.144
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.653 0.114
FSN Thiazyl fluoride rFS 1.643 1.792 0.149
OPCl Phosphorus oxychloride rPCl 2.059 2.166 0.107
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.770 0.167
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.841 0.128
Al2 Aluminum diatomic rAlAl 2.701 2.806 0.105
29 molecules.