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 HOCl (hypochlorous acid)

1907021335
Other names
Hypochlorous acid;
INChI
InChI=1S/ClHO/c1-2/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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   797  
Energy 298.15K   724  
Atomization Enthalpy 298.15K x63x
Atomization Enthalpy 0K x71x
Entropy (298.15K) entropy x53x
Entropy at any temperature   53  
Integrated Heat Capacity integrated heat capacity x53x
Heat Capacity (Cp) Heat capacity x53x
Nuclear Repulsion Energy   766  
HOMO-LUMO Energies HOMO energies   684  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x747  
Internal Coordinates bond lengths bond angles x747x
Products of moments of inertia moments of inertia x739x
Rotational Constants rotational constants x748x
Point Group  749 
Vibrations Vibrational Frequencies vibrations fun. har.748x
Vibrational Intensities  897 
Zero-point energies x748x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Raman frequencies and intensities   443  
Electronic States Electronic states x 0  
Electrostatics Atom charges   411  
Dipole dipole x571x
Quadrupole quadrupole  474 
Polarizability polarizability  491 
Other results Spin   0  
Number of basis functions   71  
Conformations   1