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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   179  
Energy 298.15K   7  
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   175  
HOMO-LUMO Energies HOMO energies   177  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  177  
Internal Coordinates bond lengths bond angles  177 
Products of moments of inertia moments of inertia  168 
Rotational Constants rotational constants  175 
Point Group  182 
Vibrations Vibrational Frequencies vibrations  173 
Vibrational Intensities  173 
Zero-point energies  173 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   112  
Dipole dipole  112 
Quadrupole quadrupole  105 
Polarizability polarizability  112 
Other results Spin   0  
Number of basis functions   26  
Diagnostics   0  
Conformations   2 x