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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/6-31G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.027 -0.367
NH3NH3 Ammonia Dimer rCC 1.389 1.029 -0.360
CH3OCl methyl hypochlorite rOCl 1.674 1.781 0.107
CaO Calcium monoxide rOCa 1.822 2.054 0.232
CFCl chlorofluoromethylene rCCl 1.714 1.830 0.116
HNCS Isothiocyanic acid rCN 1.207 1.593 0.386
HNCS Isothiocyanic acid rCS 1.567 1.222 -0.345
CH3SO2NH2 methanesulfonamide rCN 1.207 1.743 0.536
HClO4 perchloric acid rOCl 1.641 1.783 0.142
ClFO3 Perchloryl fluoride rFCl 1.598 1.736 0.138
SOCl2 thionyl chloride rSCl 2.076 2.203 0.127
BrF5 bromine pentafluoride rFBr 1.689 1.793 0.104
ClF3 Chlorine trifluoride rFCl 1.597 1.701 0.105
He2+ helium dimer cation rHeHe 1.081 1.185 0.104
CaBr Calcium monobromide rCaBr 2.594 2.716 0.122
S2Cl2 Disulfur dichloride rSCl 2.057 2.185 0.128
N2O4 Dinitrogen tetroxide rNN 1.782 1.894 0.112
N2O3 Dinitrogen trioxide rNN 1.864 1.982 0.118
LiK Lithium Potassium rLiK 3.270 3.385 0.115
GaP Gallium monophosphide rPGa 2.450 2.262 -0.188
CaOH Calcium monohydroxide rOCa 1.976 2.084 0.108
Ne2 Neon dimer rNeNe 3.100 2.477 -0.623
Ne2+ Neon dimer cation rNeNe 1.765 1.894 0.129
Cu2 Copper dimer rCuCu 2.220 2.017 -0.203
ClOOCl Dichlorine dioxide rOCl 1.704 1.981 0.277
ClOOCl Dichlorine dioxide rOO 1.426 1.270 -0.156
Ar2 Argon dimer rArAr 3.758 4.301 0.543
ClNO2 Nitryl chloride rNCl 1.840 1.995 0.155
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.158 0.128
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.319 0.279
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.109 -0.131
CaH Calcium monohydride rCaH 2.003 2.138 0.135
CaCl calcium monochloride rClCa 2.437 2.583 0.146
CaS Calcium sulfide rSCa 2.318 2.511 0.193
AlP Aluminum monophosphide rAlP 2.220 2.110 -0.110
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.732 0.129
Al2 Aluminum diatomic rAlAl 2.701 2.534 -0.167
ClS2 Sulfur chloride rSCl 2.071 2.210 0.139
CaC Calcium monocarbide rCCa 2.302 2.459 0.157
39 molecules.