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

All data (experiment and calculated) in the CCCBDB for C6H5CH2 (benzyl radical)

Other names
methylphenyl; methyl,phenyl-; benzyl;

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   210  
Energy 298.15K   184  
Atomization Enthalpy 298.15K x169x
Atomization Enthalpy 0K x170x
Entropy (298.15K) entropy x169x
Entropy at any temperature   169  
Integrated Heat Capacity integrated heat capacity x169x
Heat Capacity (Cp) Heat capacity x169x
Nuclear Repulsion Energy   204  
HOMO-LUMO Energies HOMO energies   205  
Barriers to Internal Rotation internal rotation  13 
Geometries Cartesians  194  
Internal Coordinates bond lengths bond angles  194 
Products of moments of inertia moments of inertia  198 
Rotational Constants rotational constants  205 
Point Group  205 
Vibrations Vibrational Frequencies vibrations  204 
Vibrational Intensities  204 
Zero-point energies  204 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   196  
Dipole dipole  141 
Quadrupole quadrupole  138 
Polarizability polarizability  130 
Other results Spin   203  
Number of basis functions   5  
Diagnostics   4  
Conformations   1