return to home page

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

All data (experiment and calculated) in the CCCBDB for Cl (Chlorine atom)

Other names
Chlorine atom; Chlorine radical; chlorine;
INChI
InChI=1/Cl

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   932  
Energy 298.15K   333  
Atomization Enthalpy 298.15K x0x
Atomization Enthalpy 0K x0x
Entropy (298.15K) entropy x347x
Entropy at any temperature   347  
Integrated Heat Capacity integrated heat capacity x347x
Heat Capacity (Cp) Heat capacity x347x
Nuclear Repulsion Energy   51  
HOMO-LUMO Energies HOMO energies   175  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  1  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  0 
Rotational Constants rotational constants  0 
Point Group  828 
Vibrations Vibrational Frequencies vibrations  0 
Vibrational Intensities  0 
Zero-point energies x0x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   164  
Dipole dipole x140x
Quadrupole quadrupole  433 
Polarizability polarizability x66x
Other results Spin   760  
Number of basis functions   13  
Diagnostics   5  
Conformations   1