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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;
INChI
InChI=1/C7H7/c1-7-5-3-2-4-6-7/h2-6H,1H2

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies		 Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   195  
Energy 298.15K   182  
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   189  
HOMO-LUMO Energies HOMO energies   189  
Barriers to Internal Rotation internal rotation  13 
Geometries Cartesians  179  
Internal Coordinates bond lengths bond angles  179 
Products of moments of inertia moments of inertia  185 
Rotational Constants rotational constants  190 
Point Group  190 
Vibrations Vibrational Frequencies vibrations  190 
Vibrational Intensities  190 
Zero-point energies  190 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   187  
Dipole dipole  133 
Quadrupole quadrupole  132 
Polarizability polarizability  121 
Other results Spin   188  
Number of basis functions   27  
Diagnostics   4  
Conformations   1