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

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to

return to home page

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

All data (experiment and calculated) in the CCCBDB for C6H5F (Fluorobenzene)

Other names
UN 2387; Phenyl fluoride; Benzene, fluoro-; Monofluorobenzene; fluorobenzene;

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   215  
Energy 298.15K   169  
Atomization Enthalpy 298.15K x157x
Atomization Enthalpy 0K  156 
Entropy (298.15K) entropy x155x
Entropy at any temperature   155  
Integrated Heat Capacity integrated heat capacity x155x
Heat Capacity (Cp) Heat capacity x155x
Nuclear Repulsion Energy   207  
HOMO-LUMO Energies HOMO energies   98  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x196  
Internal Coordinates bond lengths bond angles x196x
Products of moments of inertia moments of inertia x204x
Rotational Constants rotational constants x209x
Point Group  209 
Vibrations Vibrational Frequencies vibrations x6240x
Vibrational Intensities  214 
Zero-point energies x208x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   137  
Dipole dipole x144x
Quadrupole quadrupole x137x
Polarizability polarizability x170x
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36