National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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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;

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   234  
Energy 298.15K   29  
Atomization Enthalpy 298.15K  18 
Atomization Enthalpy 0K  22 
Entropy (298.15K) entropy  188 
Entropy at any temperature   188  
Integrated Heat Capacity integrated heat capacity  188 
Heat Capacity (Cp) Heat capacity  188 
Nuclear Repulsion Energy   238  
HOMO-LUMO Energies HOMO energies   238  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  226  
Internal Coordinates bond lengths bond angles x226x
Products of moments of inertia moments of inertia  230 
Rotational Constants rotational constants  238 
Point Group  240 
Vibrations Vibrational Frequencies vibrations  2808 
Vibrational Intensities  235 
Zero-point energies  234 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   148  
Dipole dipole  151 
Quadrupole quadrupole  148 
Polarizability polarizability  150 
Other results Spin   0  
Number of basis functions   30  
Conformations   1  
2015 06 10 17:36