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

All data (experiment and calculated) in the CCCBDB for HOCl (hypochlorous acid)

Other names
Hypochlorous acid;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   346  
Energy 298.15K   241  
Atomization Enthalpy 298.15K x234x
Atomization Enthalpy 0K x245x
Entropy (298.15K) entropy x224x
Entropy at any temperature   224  
Integrated Heat Capacity integrated heat capacity x224x
Heat Capacity (Cp) Heat capacity x224x
Nuclear Repulsion Energy   311  
HOMO-LUMO Energies HOMO energies   301  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x281  
Internal Coordinates bond lengths bond angles x281x
Products of moments of inertia moments of inertia x288x
Rotational Constants rotational constants x293x
Point Group  293 
Vibrations Vibrational Frequencies vibrations x291x
Vibrational Intensities  261 
Zero-point energies x291x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   186  
Dipole dipole x202x
Quadrupole quadrupole  194 
Polarizability polarizability  184 
Other results Spin   0  
Number of basis functions   8  
Diagnostics   6  
Conformations   1