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

All data (experiment and calculated) in the CCCBDB for C2H5OO (ethylperoxy radical)


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      
Enthalpy 0K enthalpy of formation      
Energy 0K   249  
Energy 298.15K   8  
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   248  
HOMO-LUMO Energies HOMO energies   247  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  247  
Internal Coordinates bond lengths bond angles  247 
Products of moments of inertia moments of inertia  238 
Rotational Constants rotational constants  244 
Point Group  249 
Vibrations Vibrational Frequencies vibrations x243x
Vibrational Intensities  222 
Zero-point energies  243 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   148  
Dipole dipole  148 
Quadrupole quadrupole  145 
Polarizability polarizability  138 
Other results Spin   248  
Number of basis functions   25  
Diagnostics   0  
Conformations   1