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 CH2CHF (Ethene, fluoro-)

Other names
Ethene, fluoro-; Ethylene, fluoro-; Fluoroethene; Fluoroethylene; Monofluoroethylene; UN 1860; Vinyl fluoride, inhibited; Vinyl fluoride;

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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   304  
Energy 298.15K   237  
Atomization Enthalpy 298.15K x230x
Atomization Enthalpy 0K x230x
Entropy (298.15K) entropy x196x
Entropy at any temperature   196  
Integrated Heat Capacity integrated heat capacity x196x
Heat Capacity (Cp) Heat capacity x196x
Nuclear Repulsion Energy   255  
HOMO-LUMO Energies HOMO energies   252  
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 x233x
Rotational Constants rotational constants x237x
Point Group  238 
Vibrations Vibrational Frequencies vibrations x2820x
Vibrational Intensities  248 
Zero-point energies x235x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   184  
Dipole dipole x202x
Quadrupole quadrupole x185x
Polarizability polarizability  165 
Other results Spin   9  
Number of basis functions   7  
Conformations   1  
2015 06 10 17:36