return to home page

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

All data (experiment and calculated) in the CCCBDB for C2HF3 (Trifluoroethylene)

Other names
Ethene, trifluoro-; Ethylene, trifluoro-; Ethylene trifluoride; Trifluoroethene; 1,1,2-Trifluoroethylene; 1,1,2-trifluoroethene;
INChI
InChI=1/C2HF3/c3-1-2(4)5/h1H

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   218  
Energy 298.15K   165  
Atomization Enthalpy 298.15K x154x
Atomization Enthalpy 0K  186 
Entropy (298.15K) entropy  151 
Entropy at any temperature   151  
Integrated Heat Capacity integrated heat capacity  151 
Heat Capacity (Cp) Heat capacity  151 
Nuclear Repulsion Energy   76  
HOMO-LUMO Energies HOMO energies   210  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x202  
Internal Coordinates bond lengths bond angles x202x
Products of moments of inertia moments of inertia  166 
Rotational Constants rotational constants  172 
Point Group  172 
Vibrations Vibrational Frequencies vibrations  211 
Vibrational Intensities  207 
Zero-point energies  211 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   133  
Dipole dipole  133 
Quadrupole quadrupole x133x
Polarizability polarizability  134 
Other results Spin   4  
Number of basis functions   32  
Diagnostics   0  
Conformations   1