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

All data (experiment and calculated) in the CCCBDB for CH2FCl (fluorochloromethane)

Other names
Methane, chlorofluoro-; Chlorofluoromethane; Freon 31; Monochloromonofluoromethane; R 31;

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      
Energy 0K   250  
Energy 298.15K   209  
Atomization Enthalpy 298.15K x190x
Atomization Enthalpy 0K  197 
Entropy (298.15K) entropy x187x
Entropy at any temperature   187  
Integrated Heat Capacity integrated heat capacity  187 
Heat Capacity (Cp) Heat capacity  187 
Nuclear Repulsion Energy   225  
HOMO-LUMO Energies HOMO energies   226  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x226  
Internal Coordinates bond lengths bond angles x226x
Products of moments of inertia moments of inertia x221x
Rotational Constants rotational constants x226x
Point Group  227 
Vibrations Vibrational Frequencies vibrations x220x
Vibrational Intensities  215 
Zero-point energies x220x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   141  
Dipole dipole x146x
Quadrupole quadrupole  143 
Polarizability polarizability  142 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1