return to home page

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

All data (experiment and calculated) in the CCCBDB for CF3Cl (Methane, chlorotrifluoro-)

Other names
Arcton 3; Chlorotrifluoromethane; F 13; FC 13; Freon 13; Frigen 13; Genetron 13; Halocarbon 13/ucon 13; Methane, chlorotrifluoro-; Monochlorotrifluoromethane; R 13; Refrigerant 13; Trifluoromethyl Chloride; UN 1022; Trifluorochloromethane; Trifluoromonochlorocarbon;
INChI
InChI=1/CClF3/c2-1(3,4)5

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 x    
Energy 0K   224  
Energy 298.15K   184  
Atomization Enthalpy 298.15K x178x
Atomization Enthalpy 0K x186x
Entropy (298.15K) entropy x180x
Entropy at any temperature   180  
Integrated Heat Capacity integrated heat capacity x180x
Heat Capacity (Cp) Heat capacity x180x
Nuclear Repulsion Energy   203  
HOMO-LUMO Energies HOMO energies   194  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x184  
Internal Coordinates bond lengths bond angles x184x
Products of moments of inertia moments of inertia x195x
Rotational Constants rotational constants x200x
Point Group  200 
Vibrations Vibrational Frequencies vibrations x198x
Vibrational Intensities x196x
Zero-point energies x198x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   156  
Dipole dipole x165x
Quadrupole quadrupole  158 
Polarizability polarizability x140x
Other results Spin   0  
Number of basis functions   7  
Diagnostics   4  
Conformations   1