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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/6-31+G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.025 -0.369
NH3NH3 Ammonia Dimer rCC 1.389 1.027 -0.362
CH3OCl methyl hypochlorite rOCl 1.674 1.780 0.106
CaO Calcium monoxide rOCa 1.822 2.073 0.251
SO2F2 Sulfuryl fluoride rFS 1.530 1.638 0.108
HNCS Isothiocyanic acid rCN 1.207 1.590 0.384
HNCS Isothiocyanic acid rCS 1.567 1.223 -0.343
CH3SO2NH2 methanesulfonamide rCN 1.207 1.742 0.535
KCl Potassium Chloride rKCl 2.667 2.769 0.102
HClO4 perchloric acid rOCl 1.641 1.803 0.162
ClFO3 Perchloryl fluoride rFCl 1.598 1.777 0.179
SOCl2 thionyl chloride rSCl 2.076 2.204 0.128
F2SO Thionyl Fluoride rFS 1.585 1.690 0.104
KF Potassium Fluoride rKF 2.171 2.275 0.104
BrF5 bromine pentafluoride rFBr 1.689 1.800 0.111
ClF3 Chlorine trifluoride rFCl 1.597 1.708 0.111
He2+ helium dimer cation rHeHe 1.081 1.185 0.104
CaBr Calcium monobromide rCaBr 2.594 2.739 0.145
S2Cl2 Disulfur dichloride rSCl 2.057 2.193 0.136
N2O4 Dinitrogen tetroxide rNN 1.782 1.918 0.136
N2O3 Dinitrogen trioxide rNN 1.864 1.985 0.121
LiK Lithium Potassium rLiK 3.270 3.389 0.119
GaP Gallium monophosphide rPGa 2.450 2.247 -0.203
CaOH Calcium monohydroxide rOCa 1.976 2.120 0.144
Ne2+ Neon dimer cation rNeNe 1.765 1.936 0.171
Ne2 Neon dimer rNeNe 3.100 3.207 0.107
ClOOCl Dichlorine dioxide rOCl 1.704 1.974 0.270
ClOOCl Dichlorine dioxide rOO 1.426 1.276 -0.150
Ar2 Argon dimer rArAr 3.758 6.847 3.089
ClNO2 Nitryl chloride rNCl 1.840 1.981 0.141
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.641 0.102
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.157 0.127
CaF Calcium monofluoride rFCa 1.967 2.106 0.139
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.318 0.278
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.110 -0.130
CaH Calcium monohydride rCaH 2.003 2.137 0.135
CaCl calcium monochloride rClCa 2.437 2.596 0.160
FSN Thiazyl fluoride rFS 1.643 1.769 0.126
CaS Calcium sulfide rSCa 2.318 2.516 0.199
AlP Aluminum monophosphide rAlP 2.220 2.110 -0.110
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.759 0.156
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.836 0.123
Al2 Aluminum diatomic rAlAl 2.701 2.534 -0.167
ClS2 Sulfur chloride rSCl 2.071 2.219 0.148
CaC Calcium monocarbide rCCa 2.302 2.478 0.176
45 molecules.