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

All data (experiment and calculated) in the CCCBDB for C6H5- (phenyl anion)

Other names
phenide anion;

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   320  
Energy 298.15K   9  
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   321  
HOMO-LUMO Energies HOMO energies   277  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  316  
Internal Coordinates bond lengths bond angles  316 
Products of moments of inertia moments of inertia  297 
Rotational Constants rotational constants  304 
Point Group  322 
Vibrations Vibrational Frequencies vibrations  298 
Vibrational Intensities  274 
Zero-point energies  298 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   198  
Dipole dipole  262 
Quadrupole quadrupole  234 
Polarizability polarizability  198 
Other results Spin   0  
Number of basis functions   34  
Diagnostics   0  
Conformations   1