return to home page

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

All data (experiment and calculated) in the CCCBDB for C6H4F2 (1,4-difluorobenzene)

Other names
Benzene, p-difluoro-; p-Difluorobenzene; Benzene, 1,4-difluoro-; para-Difluorobenzene; 1,4-difluorobenzene;
INChI
InChI=1/C6H4F2/c7-5-1-2-6(8)4-3-5/h1-4H

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   211  
Energy 298.15K   11  
Atomization Enthalpy 298.15K x0x
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   208  
HOMO-LUMO Energies HOMO energies   208  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  208  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  199 
Rotational Constants rotational constants  207 
Point Group  209 
Vibrations Vibrational Frequencies vibrations x216x
Vibrational Intensities  216 
Zero-point energies x216x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   134  
Dipole dipole  133 
Quadrupole quadrupole  131 
Polarizability polarizability  135 
Other results Spin   0  
Number of basis functions   3  
Diagnostics   3  
Conformations   1