return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All data (experiment and calculated) in the CCCBDB for HOCl+ (hypochlorous acid cation)

1907021335
INChI
InChI=1S/ClHO/c1-2/h2H/q+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   676  
Energy 298.15K   642  
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   677  
HOMO-LUMO Energies HOMO energies   560  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  676  
Internal Coordinates bond lengths bond angles  676 
Products of moments of inertia moments of inertia  657 
Rotational Constants rotational constants  665 
Point Group  678 
Vibrations Vibrational Frequencies vibrations fun. 664x
Vibrational Intensities  566 
Zero-point energies  664 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   5  
Electronic States Electronic states x 0  
Electrostatics Atom charges   378  
Dipole dipole  503 
Quadrupole quadrupole  411 
Polarizability polarizability  405 
Other results Spin   677  
Number of basis functions   71  
Conformations   1