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

All data (experiment and calculated) in the CCCBDB for C5H5- (cylopentadienyl anion)

Other names
cyclopentadienide anion; cyclopentadienide; cyclopenta-2,4-dien-1-ide;
INChI
InChI=1S/C5H5/c1-2-4-5-3-1/h1-5H/q-1

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   224  
Energy 298.15K   202  
Atomization Enthalpy 298.15K  5 
Atomization Enthalpy 0K  184 
Entropy (298.15K) entropy  184 
Entropy at any temperature   184  
Integrated Heat Capacity integrated heat capacity  184 
Heat Capacity (Cp) Heat capacity  184 
Nuclear Repulsion Energy   217  
HOMO-LUMO Energies HOMO energies   216  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  206  
Internal Coordinates bond lengths bond angles  206 
Products of moments of inertia moments of inertia  209 
Rotational Constants rotational constants  217 
Point Group  218 
Vibrations Vibrational Frequencies vibrations x215x
Vibrational Intensities  207 
Zero-point energies x215x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   112  
Dipole dipole  124 
Quadrupole quadrupole  122 
Polarizability polarizability  126 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   1  
Conformations   1