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

All data (experiment and calculated) in the CCCBDB for CH3CF3 (Ethane, 1,1,1-trifluoro-)

Other names
1,1,1-Trifluoroethane; 1,1,1-Trifluoroform; Ethane, 1,1,1-trifluoro-; FC143a; Fluorocarbon fc143a; FREON 143; Methylfluoroform; R 143a;
INChI
InChI=1/C2H3F3/c1-2(3,4)5/h1H3

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   204  
Energy 298.15K   192  
Atomization Enthalpy 298.15K x187x
Atomization Enthalpy 0K  191 
Entropy (298.15K) entropy  177 
Entropy at any temperature   177  
Integrated Heat Capacity integrated heat capacity  176 
Heat Capacity (Cp) Heat capacity x176x
Nuclear Repulsion Energy   182  
HOMO-LUMO Energies HOMO energies   173  
Barriers to Internal Rotation internal rotation x14x
Geometries Cartesians x155  
Internal Coordinates bond lengths bond angles x155x
Products of moments of inertia moments of inertia  173 
Rotational Constants rotational constants  177 
Point Group  177 
Vibrations Vibrational Frequencies vibrations x179x
Vibrational Intensities  177 
Zero-point energies x179x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   151  
Dipole dipole x152x
Quadrupole quadrupole  148 
Polarizability polarizability  131 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   1