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 C2F2 (difluoroacetylene)

Other names
Acetylene, difluoro-; Ethyne, difluoro-; Difluoroethyne; 1,2-Difluoroacetylene; 1,2-difluoroethyne;

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      
Energy 0K   271  
Energy 298.15K   236  
Atomization Enthalpy 298.15K x215x
Atomization Enthalpy 0K  214 
Entropy (298.15K) entropy x195x
Entropy at any temperature   195  
Integrated Heat Capacity integrated heat capacity  195 
Heat Capacity (Cp) Heat capacity  195 
Nuclear Repulsion Energy   242  
HOMO-LUMO Energies HOMO energies   244  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  230  
Internal Coordinates bond lengths bond angles x230x
Products of moments of inertia moments of inertia  237 
Rotational Constants rotational constants  243 
Point Group  245 
Vibrations Vibrational Frequencies vibrations x1696x
Vibrational Intensities  231 
Zero-point energies x245x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   233  
Dipole dipole  153 
Quadrupole quadrupole  149 
Polarizability polarizability  154 
Other results Spin   0  
Number of basis functions   4  
Conformations   1  
2015 06 10 17:36