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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/cc-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.034 -0.360
NH3NH3 Ammonia Dimer rCC 1.389 1.036 -0.353
CH3CH(CH3)ONO Isopropyl nitrite rON 1.414 1.515 0.101
CH3OCl methyl hypochlorite rOCl 1.674 1.790 0.116
GaAs Gallium arsenide rGaAs 2.530 2.634 0.104
CFCl chlorofluoromethylene rCCl 1.714 1.822 0.108
SO2F2 Sulfuryl fluoride rFS 1.530 1.651 0.121
HNCS Isothiocyanic acid rCN 1.207 1.597 0.390
HNCS Isothiocyanic acid rCS 1.567 1.226 -0.341
CH3SO2NH2 methanesulfonamide rCN 1.207 1.767 0.560
HClO4 perchloric acid rOCl 1.641 1.806 0.165
HClO4 perchloric acid rOCl 1.404 1.513 0.109
ClFO3 Perchloryl fluoride rFCl 1.598 1.771 0.173
ClFO3 Perchloryl fluoride rClO 1.400 1.501 0.101
H2SO4 Sulfuric acid rSO 1.574 1.688 0.114
SOCl2 thionyl chloride rSCl 2.076 2.214 0.138
F2SO Thionyl Fluoride rFS 1.585 1.695 0.109
SF4 Sulfur tetrafluoride rSF 1.545 1.647 0.102
BrF3 Bromine trifluoride rFBr 1.721 1.830 0.109
ClF3 Chlorine trifluoride rFCl 1.597 1.726 0.129
He2+ helium dimer cation rHeHe 1.081 1.182 0.102
S2Cl2 Disulfur dichloride rSCl 2.057 2.189 0.132
Cl3PO Phosphoryl chloride rPCl 1.989 2.089 0.100
OClO Chlorine dioxide rClO 1.470 1.581 0.111
N2O4 Dinitrogen tetroxide rNN 1.782 1.895 0.113
N2O3 Dinitrogen trioxide rNN 1.864 1.984 0.120
GaP Gallium monophosphide rPGa 2.450 2.294 -0.156
Ne2 Neon dimer rNeNe 3.100 2.789 -0.311
Ne2+ Neon dimer cation rNeNe 1.765 1.919 0.154
ClOOCl Dichlorine dioxide rOCl 1.704 2.003 0.298
ClOOCl Dichlorine dioxide rOO 1.426 1.256 -0.170
Ar2 Argon dimer rArAr 3.758 4.308 0.550
ClNO2 Nitryl chloride rNCl 1.840 2.011 0.171
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.654 0.115
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.162 0.131
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.344 0.304
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.129 -0.111
FSN Thiazyl fluoride rFS 1.643 1.768 0.125
OPCl Phosphorus oxychloride rPCl 2.059 2.168 0.109
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.766 0.163
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.820 0.107
Al2 Aluminum diatomic rAlAl 2.701 2.540 -0.161
ClS2 Sulfur chloride rSCl 2.071 2.214 0.143
43 molecules.