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

All data (experiment and calculated) in the CCCBDB for CH3CO (Acetyl radical)

Other names
Acetyl radical; acetyl;

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   315  
Energy 298.15K   278  
Atomization Enthalpy 298.15K x256x
Atomization Enthalpy 0K x262x
Entropy (298.15K) entropy x249x
Entropy at any temperature   249  
Integrated Heat Capacity integrated heat capacity x249x
Heat Capacity (Cp) Heat capacity x249x
Nuclear Repulsion Energy   308  
HOMO-LUMO Energies HOMO energies   278  
Barriers to Internal Rotation internal rotation  8 
Geometries Cartesians  260  
Internal Coordinates bond lengths bond angles  260 
Products of moments of inertia moments of inertia  301 
Rotational Constants rotational constants  308 
Point Group  309 
Vibrations Vibrational Frequencies vibrations  270 
Vibrational Intensities  237 
Zero-point energies  270 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   158  
Dipole dipole  159 
Quadrupole quadrupole  157 
Polarizability polarizability  149 
Other results Spin   296  
Number of basis functions   35  
Diagnostics   5  
Conformations   1