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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;
INChI
InChI=1/C6H5F/c7-6-4-2-1-3-5-6/h1-5H

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   202  
Energy 298.15K   177  
Atomization Enthalpy 298.15K x165x
Atomization Enthalpy 0K  163 
Entropy (298.15K) entropy x163x
Entropy at any temperature   163  
Integrated Heat Capacity integrated heat capacity x163x
Heat Capacity (Cp) Heat capacity x163x
Nuclear Repulsion Energy   197  
HOMO-LUMO Energies HOMO energies   79  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x185  
Internal Coordinates bond lengths bond angles x184x
Products of moments of inertia moments of inertia x192x
Rotational Constants rotational constants x198x
Point Group  198 
Vibrations Vibrational Frequencies vibrations x197x
Vibrational Intensities  194 
Zero-point energies x197x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   128  
Dipole dipole x130x
Quadrupole quadrupole x123x
Polarizability polarizability x160x
Other results Spin   0  
Number of basis functions   5  
Diagnostics   4  
Conformations   1