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

All data (experiment and calculated) in the CCCBDB for CH3CHFCl (Ethane, 1-chloro-1-fluoro-)

Other names
1-Chloro-1-fluoroethane; 1-Chlorofluoroethane; Ethane, 1-chloro-1-fluoro-; Freon 151; Monochloromonofluoroethane;
INChI
InChI=1/C2H4ClF/c1-2(3)4/h2H,1H3

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   223  
Energy 298.15K   197  
Atomization Enthalpy 298.15K x191x
Atomization Enthalpy 0K x192x
Entropy (298.15K) entropy x182x
Entropy at any temperature   182  
Integrated Heat Capacity integrated heat capacity x182x
Heat Capacity (Cp) Heat capacity x182x
Nuclear Repulsion Energy   197  
HOMO-LUMO Energies HOMO energies   191  
Barriers to Internal Rotation internal rotation  12 
Geometries Cartesians  179  
Internal Coordinates bond lengths bond angles  179 
Products of moments of inertia moments of inertia x184x
Rotational Constants rotational constants x189x
Point Group  188 
Vibrations Vibrational Frequencies vibrations  186 
Vibrational Intensities  185 
Zero-point energies  186 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   155  
Dipole dipole  156 
Quadrupole quadrupole  149 
Polarizability polarizability  136 
Other results Spin   0  
Number of basis functions   5  
Diagnostics   5  
Conformations   1