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

All data (experiment and calculated) in the CCCBDB for CH3CH2O (Ethoxy 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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   302  
Energy 298.15K   7  
Atomization Enthalpy 298.15K x0x
Atomization Enthalpy 0K x0x
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity x0x
Heat Capacity (Cp) Heat capacity x0x
Nuclear Repulsion Energy   300  
HOMO-LUMO Energies HOMO energies   301  
Barriers to Internal Rotation internal rotation  11 
Geometries Cartesians  296  
Internal Coordinates bond lengths bond angles x296x
Products of moments of inertia moments of inertia  284 
Rotational Constants rotational constants  289 
Point Group  301 
Vibrations Vibrational Frequencies vibrations  287 
Vibrational Intensities  275 
Zero-point energies  287 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   179  
Dipole dipole  180 
Quadrupole quadrupole  179 
Polarizability polarizability  166 
Other results Spin   299  
Number of basis functions   29  
Diagnostics   5  
Conformations   1