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 CH3F (Methyl fluoride)

Other names
Fluoromethane; Freon 41; Methane, fluoro-; Methyl fluoride; UN 2454;

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   319  
Energy 298.15K   248  
Atomization Enthalpy 298.15K x242x
Atomization Enthalpy 0K x242x
Entropy (298.15K) entropy x209x
Entropy at any temperature   209  
Integrated Heat Capacity integrated heat capacity x209x
Heat Capacity (Cp) Heat capacity x209x
Nuclear Repulsion Energy   270  
HOMO-LUMO Energies HOMO energies   266  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x230  
Internal Coordinates bond lengths bond angles x230x
Products of moments of inertia moments of inertia x247x
Rotational Constants rotational constants x251x
Point Group  252 
Vibrations Vibrational Frequencies vibrations x2250x
Vibrational Intensities x257x
Zero-point energies x250x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   195  
Dipole dipole x207x
Quadrupole quadrupole x192x
Polarizability polarizability x179x
Other results Spin   0  
Number of basis functions   6  
Conformations   1  
2015 06 10 17:36