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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;

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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   223  
Energy 298.15K   193  
Atomization Enthalpy 298.15K x187x
Atomization Enthalpy 0K  191 
Entropy (298.15K) entropy  176 
Entropy at any temperature   176  
Integrated Heat Capacity integrated heat capacity  176 
Heat Capacity (Cp) Heat capacity x176x
Nuclear Repulsion Energy   201  
HOMO-LUMO Energies HOMO energies   193  
Barriers to Internal Rotation internal rotation x14x
Geometries Cartesians x173  
Internal Coordinates bond lengths bond angles x173x
Products of moments of inertia moments of inertia  191 
Rotational Constants rotational constants  196 
Point Group  196 
Vibrations Vibrational Frequencies vibrations x197x
Vibrational Intensities  195 
Zero-point energies x197x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   161  
Dipole dipole x165x
Quadrupole quadrupole  159 
Polarizability polarizability  141 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1