return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > All data for one species

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

1907021335
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   330  
Energy 298.15K   250  
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   325  
HOMO-LUMO Energies HOMO energies   322  
Barriers to Internal Rotation internal rotation  425 
Geometries Cartesians  322  
Internal Coordinates bond lengths bond angles  320 
Products of moments of inertia moments of inertia  293 
Rotational Constants rotational constants  300 
Point Group  333 
Vibrations Vibrational Frequencies vibrations fun. 296x
Vibrational Intensities  286 
Zero-point energies  296 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   10  
Electronic States Electronic states x 0  
Electrostatics Atom charges   202  
Dipole dipole  218 
Quadrupole quadrupole  205 
Polarizability polarizability  231 
Other results Spin   0  
Number of basis functions   35  
Conformations   2 x