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

All data (experiment and calculated) in the CCCBDB for CF2ClCFCl2 (Ethane, 1,1,2-trichloro-1,2,2-trifluoro-)

Other names
Freon 113; 1,1,2-Trichloro-1,2,2-Trifluoroethane; Freon TF; 1,1,2-trichlorotrifluoroethane; CFC-113;
INChI
InChI=1S/C2Cl3F3/c3-1(4,6)2(5,7)8

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   161  
Energy 298.15K   5  
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   157  
HOMO-LUMO Energies HOMO energies   159  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  159  
Internal Coordinates bond lengths bond angles  159 
Products of moments of inertia moments of inertia  152 
Rotational Constants rotational constants  157 
Point Group  164 
Vibrations Vibrational Frequencies vibrations  157 
Vibrational Intensities  157 
Zero-point energies  157 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   102  
Dipole dipole  102 
Quadrupole quadrupole  101 
Polarizability polarizability  102 
Other results Spin   0  
Number of basis functions   25  
Diagnostics   0  
Conformations   2 x