National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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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;

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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   80  
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   78  
HOMO-LUMO Energies HOMO energies   66  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x65  
Internal Coordinates bond lengths bond angles x65x
Products of moments of inertia moments of inertia  60 
Rotational Constants rotational constants  62 
Point Group  82 
Vibrations Vibrational Frequencies vibrations x1455x
Vibrational Intensities  61 
Zero-point energies x55x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   46  
Dipole dipole  54 
Quadrupole quadrupole  60 
Polarizability polarizability  48 
Other results Spin   0  
Number of basis functions   15  
Conformations   2 x
2015 06 10 17:36