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

All data (experiment and calculated) in the CCCBDB for CF3CHCl2 (1,1-Dichloro-2,2,2-trifluoroethane)

Other names
Dichlorotrifluoromethylmethane; Ethane, 2,2-dichloro-1,1,1-trifluoro-; 1,1,1-Trifluoro-2,2-dichloroethane; 2,2-Dichloro-1,1,1-trifluoroethane; Dichlorotrifluoroethane; Freon 123; HCFC-123; R 123;
INChI
InChI=1S/C2HCl2F3/c3-1(4)2(5,6)7/h1H

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   13  
Energy 298.15K   1  
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   13  
HOMO-LUMO Energies HOMO energies   13  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  13  
Internal Coordinates bond lengths bond angles  12 
Products of moments of inertia moments of inertia  12 
Rotational Constants rotational constants  13 
Point Group  14 
Vibrations Vibrational Frequencies vibrations  12 
Vibrational Intensities  12 
Zero-point energies  12 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   7  
Dipole dipole  8 
Quadrupole quadrupole  5 
Polarizability polarizability  8 
Other results Spin   0  
Number of basis functions   2  
Diagnostics   0  
Conformations   1