return to home page

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;
INChI
InChI=1/CH2ClF/c2-1-3/h1H2

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   229  
Energy 298.15K   208  
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   204  
HOMO-LUMO Energies HOMO energies   204  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x206  
Internal Coordinates bond lengths bond angles x206x
Products of moments of inertia moments of inertia x201x
Rotational Constants rotational constants x205x
Point Group  206 
Vibrations Vibrational Frequencies vibrations x201x
Vibrational Intensities  196 
Zero-point energies x201x
Vibrational scaling factors x
Anharmonic frequencies and constants   4  
Electronic States Electronic states x 0  
Electrostatics Atom charges   131  
Dipole dipole  131 
Quadrupole quadrupole  130 
Polarizability polarizability  132 
Other results Spin   0  
Number of basis functions   28  
Diagnostics   5  
Conformations   1