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

All data (experiment and calculated) in the CCCBDB for Fe(C5H5)2 (ferrocene)

Other names
Bis(?-cyclopentadienyl) iron;

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   22  
Energy 298.15K   3  
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   23  
HOMO-LUMO Energies HOMO energies   22  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  23  
Internal Coordinates bond lengths bond angles  22 
Products of moments of inertia moments of inertia  19 
Rotational Constants rotational constants  22 
Point Group  25 
Vibrations Vibrational Frequencies vibrations  20 
Vibrational Intensities  20 
Zero-point energies  20 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   13  
Dipole dipole  14 
Quadrupole quadrupole  7 
Polarizability polarizability  13 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   0  
Conformations   2 x