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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   232  
Energy 298.15K   166  
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   90  
HOMO-LUMO Energies HOMO energies   225  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x216  
Internal Coordinates bond lengths bond angles x216x
Products of moments of inertia moments of inertia  179 
Rotational Constants rotational constants  186 
Point Group  186 
Vibrations Vibrational Frequencies vibrations  224 
Vibrational Intensities  220 
Zero-point energies  224 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   139  
Dipole dipole x142x
Quadrupole quadrupole x140x
Polarizability polarizability  140 
Other results Spin   4  
Number of basis functions   4  
Diagnostics   0  
Conformations   1