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

All data (experiment and calculated) in the CCCBDB for C6H4F2 (orthodifluorobenzene)

Other names
Benzene, 1,2-difluoro-; Benzene, o-difluoro-; o-Difluorobenzene; 1,2-Difluorobenzene; ortho-Difluorobenzene;
INChI
InChI=1S/C6H4F2/c7-5-3-1-2-4-6(5)8/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   199  
Energy 298.15K   10  
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   196  
HOMO-LUMO Energies HOMO energies   196  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  196  
Internal Coordinates bond lengths bond angles  196 
Products of moments of inertia moments of inertia  189 
Rotational Constants rotational constants  196 
Point Group  197 
Vibrations Vibrational Frequencies vibrations  206 
Vibrational Intensities  206 
Zero-point energies  206 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   128  
Dipole dipole  128 
Quadrupole quadrupole  129 
Polarizability polarizability  129 
Other results Spin   0  
Number of basis functions   30  
Diagnostics   0  
Conformations   1