return to home page

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

All data (experiment and calculated) in the CCCBDB for C2H5 (Ethyl radical)

Other names
Ethyl radical; ethyl;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   299  
Energy 298.15K   271  
Atomization Enthalpy 298.15K x263x
Atomization Enthalpy 0K x268x
Entropy (298.15K) entropy x232x
Entropy at any temperature   232  
Integrated Heat Capacity integrated heat capacity x232x
Heat Capacity (Cp) Heat capacity x232x
Nuclear Repulsion Energy   250  
HOMO-LUMO Energies HOMO energies   240  
Barriers to Internal Rotation internal rotation  17 
Geometries Cartesians  207  
Internal Coordinates bond lengths bond angles  207 
Products of moments of inertia moments of inertia  225 
Rotational Constants rotational constants  229 
Point Group  232 
Vibrations Vibrational Frequencies vibrations x226x
Vibrational Intensities  214 
Zero-point energies  226 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   188  
Dipole dipole  179 
Quadrupole quadrupole  173 
Polarizability polarizability  149 
Other results Spin   189  
Number of basis functions   8  
Diagnostics   6  
Conformations   1