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

All data (experiment and calculated) in the CCCBDB for CF3CH2F (1,1,1,2-tetrafluoroethane)

INChI
InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2

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   208  
Energy 298.15K   9  
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   203  
HOMO-LUMO Energies HOMO energies   202  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  202  
Internal Coordinates bond lengths bond angles  202 
Products of moments of inertia moments of inertia  195 
Rotational Constants rotational constants  201 
Point Group  204 
Vibrations Vibrational Frequencies vibrations  200 
Vibrational Intensities  195 
Zero-point energies  200 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   128  
Dipole dipole  127 
Quadrupole quadrupole  125 
Polarizability polarizability  129 
Other results Spin   0  
Number of basis functions   3  
Diagnostics   0  
Conformations   1