return to home page

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

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

Other names
Benzene, 1,3-difluoro-; Benzene, m-difluoro- Benzene, m-difluoro-; m-Difluorobenzene; 1,3-Difluorobenzene; meta-Difluorobenzene;
INChI
InChI=1S/C6H4F2/c7-5-2-1-3-6(8)4-5/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   198  
Energy 298.15K   9  
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   195  
HOMO-LUMO Energies HOMO energies   195  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  195  
Internal Coordinates bond lengths bond angles  195 
Products of moments of inertia moments of inertia  183 
Rotational Constants rotational constants  195 
Point Group  196 
Vibrations Vibrational Frequencies vibrations  205 
Vibrational Intensities  205 
Zero-point energies  205 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   128  
Dipole dipole x128x
Quadrupole quadrupole  128 
Polarizability polarizability  128 
Other results Spin   0  
Number of basis functions   2  
Diagnostics   0  
Conformations   1