return to home page

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

All data (experiment and calculated) in the CCCBDB for C5H7 (cyclopentenyl radical)

INChI
InChI=1S/C5H7/c1-2-4-5-3-1/h1-3H,4-5H2

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   253  
Energy 298.15K   7  
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   252  
HOMO-LUMO Energies HOMO energies   247  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  247  
Internal Coordinates bond lengths bond angles  247 
Products of moments of inertia moments of inertia  231 
Rotational Constants rotational constants  236 
Point Group  253 
Vibrations Vibrational Frequencies vibrations  236 
Vibrational Intensities  216 
Zero-point energies  236 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   142  
Dipole dipole  142 
Quadrupole quadrupole  142 
Polarizability polarizability  131 
Other results Spin   252  
Number of basis functions   26  
Diagnostics   0  
Conformations   1