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

All data (experiment and calculated) in the CCCBDB for C5H5 (cyclopentadienyl 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   337  
Energy 298.15K   12  
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   338  
HOMO-LUMO Energies HOMO energies   313  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  313  
Internal Coordinates bond lengths bond angles  312 
Products of moments of inertia moments of inertia  268 
Rotational Constants rotational constants  277 
Point Group  339 
Vibrations Vibrational Frequencies vibrations  276 
Vibrational Intensities  260 
Zero-point energies  276 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   185  
Dipole dipole  245 
Quadrupole quadrupole  214 
Polarizability polarizability  172 
Other results Spin   329  
Number of basis functions   30  
Diagnostics   0  
Conformations   2 x