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 CHBrCF2 (1-Bromo-2,2-difluoroethylene)

Other names
Ethene, 2-bromo-1,1-difluoro-; 2-Bromo-1,1-difluoroethene; 2-Bromo-1,1-difluoroethylene;

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   25  
Energy 298.15K   1  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   24  
HOMO-LUMO Energies HOMO energies   25  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  25  
Internal Coordinates bond lengths bond angles  25 
Products of moments of inertia moments of inertia  24 
Rotational Constants rotational constants  25 
Point Group  26 
Vibrations Vibrational Frequencies vibrations  288 
Vibrational Intensities  24 
Zero-point energies  24 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   15  
Dipole dipole  19 
Quadrupole quadrupole  15 
Polarizability polarizability  18 
Other results Spin   0  
Number of basis functions   2  
Conformations   1  
2015 06 10 17:36