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

All data (experiment and calculated) in the CCCBDB for C7H7 (cycloheptatrienyl radical)

Other names
tropyl radical; tropyl;
INChI
InChI=1S/C7H7/c1-2-4-6-7-5-3-1/h1-7H

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   14  
Energy 298.15K   1  
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   14  
HOMO-LUMO Energies HOMO energies   12  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  13  
Internal Coordinates bond lengths bond angles  13 
Products of moments of inertia moments of inertia  11 
Rotational Constants rotational constants  12 
Point Group  15 
Vibrations Vibrational Frequencies vibrations  12 
Vibrational Intensities  12 
Zero-point energies  12 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   11  
Dipole dipole  11 
Quadrupole quadrupole  11 
Polarizability polarizability  11 
Other results Spin   12  
Number of basis functions   3  
Diagnostics   0  
Conformations   2 x