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

All data (experiment and calculated) in the CCCBDB for Fe(CO)5 (Iron pentacarbonyl)

Other names
Iron carbonyl; Pentacarbonyl iron;
INChI
InChI=1S/5CO.Fe/c5*1-2;InChI=1S/5CO.Fe/c5*1-2;

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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   69  
Energy 298.15K   2  
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   69  
HOMO-LUMO Energies HOMO energies   61  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x54  
Internal Coordinates bond lengths bond angles x52x
Products of moments of inertia moments of inertia  55 
Rotational Constants rotational constants  57 
Point Group  71 
Vibrations Vibrational Frequencies vibrations x53x
Vibrational Intensities  53 
Zero-point energies x53x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   35  
Dipole dipole  57 
Quadrupole quadrupole  51 
Polarizability polarizability  34 
Other results Spin   0  
Number of basis functions   8  
Diagnostics   0  
Conformations   2 x