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

All data (experiment and calculated) in the CCCBDB for CF3CH2Cl (2,2,2-Trifluoroethyl chloride)

Other names
Ethane, 2-chloro-1,1,1-trifluoro-; Genetron 133a; R 133a; 1-Chloro-2,2,2-Trifluoroethane; 1,1,1-Trifluoro-2-chloroethane; 1,1,1-Trifluoroethyl chloride; CFC 133a; 2-Chloro-1,1,1-trifluoroethane; FC 133a; Freon 133a; 2,2,2-Trifluorochloroethane;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation      
Enthalpy 0K enthalpy of formation      
Energy 0K   249  
Energy 298.15K   4  
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   248  
HOMO-LUMO Energies HOMO energies   248  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  235  
Internal Coordinates bond lengths bond angles  235 
Products of moments of inertia moments of inertia  227 
Rotational Constants rotational constants  233 
Point Group  249 
Vibrations Vibrational Frequencies vibrations  232 
Vibrational Intensities  223 
Zero-point energies  232 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   148  
Dipole dipole  200 
Quadrupole quadrupole  175 
Polarizability polarizability  138 
Other results Spin   0  
Number of basis functions   25  
Diagnostics   0  
Conformations   1