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 CH2FCl (fluorochloromethane)

Other names
Methane, chlorofluoro-; Chlorofluoromethane; Freon 31; Monochloromonofluoromethane; R 31;

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   270  
Energy 298.15K   196  
Atomization Enthalpy 298.15K x179x
Atomization Enthalpy 0K  184 
Entropy (298.15K) entropy x174x
Entropy at any temperature   174  
Integrated Heat Capacity integrated heat capacity  174 
Heat Capacity (Cp) Heat capacity  174 
Nuclear Repulsion Energy   243  
HOMO-LUMO Energies HOMO energies   246  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x246  
Internal Coordinates bond lengths bond angles x246x
Products of moments of inertia moments of inertia x241x
Rotational Constants rotational constants x246x
Point Group  247 
Vibrations Vibrational Frequencies vibrations x2160x
Vibrational Intensities  255 
Zero-point energies x240x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   155  
Dipole dipole x179x
Quadrupole quadrupole  165 
Polarizability polarizability  162 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36