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 CH3CHFCl (Ethane, 1-chloro-1-fluoro-)

Other names
1-Chloro-1-fluoroethane; 1-Chlorofluoroethane; Ethane, 1-chloro-1-fluoro-; Freon 151; Monochloromonofluoroethane;

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   229  
Energy 298.15K   191  
Atomization Enthalpy 298.15K x185x
Atomization Enthalpy 0K x185x
Entropy (298.15K) entropy x176x
Entropy at any temperature   176  
Integrated Heat Capacity integrated heat capacity x176x
Heat Capacity (Cp) Heat capacity x176x
Nuclear Repulsion Energy   201  
HOMO-LUMO Energies HOMO energies   196  
Barriers to Internal Rotation internal rotation  300 
Geometries Cartesians  184  
Internal Coordinates bond lengths bond angles  184 
Products of moments of inertia moments of inertia x190x
Rotational Constants rotational constants x194x
Point Group  193 
Vibrations Vibrational Frequencies vibrations  3438 
Vibrational Intensities  199 
Zero-point energies  191 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   159  
Dipole dipole  163 
Quadrupole quadrupole  156 
Polarizability polarizability  144 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36