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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for ClO3- (chlorate anion)

INChI
InChI=1S/ClHO3/c2-1(3)4/h(H,2,3,4)/p-1

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies		 Enthalpy 298.15K enthalpy of formation      
Enthalpy 0K enthalpy of formation      
Energy 0K   195  
Energy 298.15K   177  
Atomization Enthalpy 298.15K  145 
Atomization Enthalpy 0K  145 
Entropy (298.15K) entropy  172 
Entropy at any temperature   172  
Integrated Heat Capacity integrated heat capacity  172 
Heat Capacity (Cp) Heat capacity  172 
Nuclear Repulsion Energy   187  
HOMO-LUMO Energies HOMO energies   186  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  187  
Internal Coordinates bond lengths bond angles  187 
Products of moments of inertia moments of inertia  182 
Rotational Constants rotational constants  187 
Point Group  188 
Vibrations Vibrational Frequencies vibrations  186 
Vibrational Intensities  181 
Zero-point energies  186 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   108  
Dipole dipole  113 
Quadrupole quadrupole  113 
Polarizability polarizability  114 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   0  
Conformations   1