return to home page

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

All data (experiment and calculated) in the CCCBDB for HOClO (Chlorous acid)

Other names
Chlorous acid;
INChI
InChI=1S/ClHO2/c2-1-3/h2H

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   268  
Energy 298.15K   7  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   267  
HOMO-LUMO Energies HOMO energies   258  
Barriers to Internal Rotation internal rotation  17 
Geometries Cartesians  258  
Internal Coordinates bond lengths bond angles  258 
Products of moments of inertia moments of inertia  231 
Rotational Constants rotational constants  236 
Point Group  268 
Vibrations Vibrational Frequencies vibrations x234x
Vibrational Intensities  220 
Zero-point energies  234 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   147  
Dipole dipole  220 
Quadrupole quadrupole  185 
Polarizability polarizability  138 
Other results Spin   0  
Number of basis functions   35  
Diagnostics   0  
Conformations   2 x