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

All data (experiment and calculated) in the CCCBDB for C2H2F2 (Ethene, 1,2-difluoro-, (E)-)

Other names
Ethylene, 1,2-difluoro-, (E)-; E-1,2-Difluoroethene; 1,2-Difluoroethylene, (E)-; (E)-1,2-difluoroethene;
INChI
InChI=1/C2H2F2/c3-1-2-4/h1-2H/b2-1+

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   227  
Energy 298.15K   29  
Atomization Enthalpy 298.15K  18 
Atomization Enthalpy 0K  24 
Entropy (298.15K) entropy  192 
Entropy at any temperature   192  
Integrated Heat Capacity integrated heat capacity  192 
Heat Capacity (Cp) Heat capacity  192 
Nuclear Repulsion Energy   232  
HOMO-LUMO Energies HOMO energies   231  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  219  
Internal Coordinates bond lengths bond angles x219x
Products of moments of inertia moments of inertia  223 
Rotational Constants rotational constants  231 
Point Group  233 
Vibrations Vibrational Frequencies vibrations  227 
Vibrational Intensities  223 
Zero-point energies  227 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   140  
Dipole dipole  141 
Quadrupole quadrupole  139 
Polarizability polarizability  140 
Other results Spin   0  
Number of basis functions   32  
Diagnostics   0  
Conformations   1