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

All data (experiment and calculated) in the CCCBDB for CF2 (Difluoromethylene)

Other names

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   584  
Energy 298.15K   277  
Atomization Enthalpy 298.15K x259x
Atomization Enthalpy 0K x259x
Entropy (298.15K) entropy x225x
Entropy at any temperature   225  
Integrated Heat Capacity integrated heat capacity x225x
Heat Capacity (Cp) Heat capacity x225x
Nuclear Repulsion Energy   550  
HOMO-LUMO Energies HOMO energies   541  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x503  
Internal Coordinates bond lengths bond angles x503x
Products of moments of inertia moments of inertia x506x
Rotational Constants rotational constants x521x
Point Group  533 
Vibrations Vibrational Frequencies vibrations x536x
Vibrational Intensities  484 
Zero-point energies x536x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 273  
Electrostatics Atom charges   329  
Dipole dipole x323x
Quadrupole quadrupole  314 
Polarizability polarizability  308 
Other results Spin   280  
Number of basis functions   8  
Diagnostics   5  
Conformations   1