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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   208  
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   204  
HOMO-LUMO Energies HOMO energies   204  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  204  
Internal Coordinates bond lengths bond angles  204 
Products of moments of inertia moments of inertia  197 
Rotational Constants rotational constants  204 
Point Group  205 
Vibrations Vibrational Frequencies vibrations  213 
Vibrational Intensities  213 
Zero-point energies  213 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   133  
Dipole dipole  132 
Quadrupole quadrupole  131 
Polarizability polarizability  134 
Other results Spin   0  
Number of basis functions   2  
Diagnostics   0  
Conformations   1