return to home page

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

All data (experiment and calculated) in the CCCBDB for CHF2 (difluoromethyl radical)

Other names
Methyl radical, difluoro-;
INChI
InChI=1S/CHF2/c2-1-3/h1H

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   351  
Energy 298.15K   8  
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   349  
HOMO-LUMO Energies HOMO energies   346  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  346  
Internal Coordinates bond lengths bond angles  346 
Products of moments of inertia moments of inertia  335 
Rotational Constants rotational constants  341 
Point Group  350 
Vibrations Vibrational Frequencies vibrations  340 
Vibrational Intensities  302 
Zero-point energies  340 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   217  
Dipole dipole  282 
Quadrupole quadrupole  254 
Polarizability polarizability  203 
Other results Spin   349  
Number of basis functions   30  
Diagnostics   0  
Conformations   1