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

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to

return to home page

II.A.1. (XV.A.)

Listing of experimental data for CH3F (Methyl fluoride)

Other names
Fluoromethane; Freon 41; Methane, fluoro-; Methyl fluoride; UN 2454;
State Conformation
1A1 C3V
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Hfg(298.15K) enthalpy of formation -255.00 15.00 kJ mol-1 Gurvich
Hfg(0K) enthalpy of formation -246.97 15.00 kJ mol-1 Gurvich
Entropy (298.15K) entropy 222.82   J K-1 mol-1 Gurvich
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 10.14   kJ mol-1 Gurvich
Heat Capacity (298.15K) heat capacity 37.50   J K-1 mol-1 Gurvich
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment
1 A1 2930 Shim 37.4   1952Bar/McK:1494 Intensity from 1952Bar/McK:1494
2 A1 1464 Shim 3.4   1952Bar/McK:1494
3 A1 1049 Shim 108.4   1952Bar/McK:1494
4 E 3006 Shim 37.4   1952Bar/McK:1494
5 E 1467 Shim 6.0   1952Bar/McK:1494
6 E 1182 Shim 1.7   1952Bar/McK:1494

vibrational zero-point energy: 8376.5 cm-1
Calculated vibrational frequencies for CH3F (Methyl fluoride).
Gas-phase IR spectra can be found in the NIST Chemistry Webbook here.
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
5.18200 0.85179 0.85179 1993Pap/Hsu:33

Calculated rotational constants for CH3F (Methyl fluoride).

Product of moments of inertia moments of inertia
1274.156amu3Å6   5.83432299759228E-117gm3 cm6
Geometric Data
picture of Methyl fluoride

Point Group C3v

Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees

Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rCH 1.087   1 3 1999Dem/Bre:129
rCF 1.383   1 2 1999Dem/Bre:129
aHCH 110.2 3 1 4 1999Dem/Bre:129
aHCF 108.73 2 1 3 1999Dem/Bre:129 From symmetry


Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 -0.6244
F2 0.0000 0.0000 0.7402
H3 0.0000 1.0245 -0.9718
H4 0.8873 -0.5123 -0.9718
H5 -0.8873 -0.5123 -0.9718

Atom - Atom Distances bond lengths
Distances in Å

  C1 F2 H3 H4 H5
C1   1.36461.08181.08181.0818
F2 1.3646   1.99511.99511.9951
H3 1.08181.9951   1.77451.7745
H4 1.08181.99511.7745   1.7745
H5 1.08181.99511.77451.7745  

Calculated geometries for CH3F (Methyl fluoride).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
F2 C1 H3 108.730 F2 C1 H4 108.730
F2 C1 H5 108.730 H3 C1 H4 110.202
H3 C1 H5 110.202 H4 C1 H5 110.202

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 3
C-F 1


Atom 1 Atom 2
C1 F2
C1 H3
C1 H4
C1 H5
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A1

Ionization Energies (eV)

Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
12.500 0.040 13.040   webbook
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Dipole (Debye) Reference comment
1.850 NSRDS-NBS10  

Calculated electric dipole moments for CH3F (Methyl fluoride).
Electric quadrupole moment quadrupole
Quadrupole (D Å) Reference comment
xx yy zz
0.700 0.700 -1.400 1971Fly/Ben:225 +-1.1

Calculated electric quadrupole moments for CH3F (Methyl fluoride).
Electric dipole polarizability (Å3) polarizability
alpha unc. Reference
2.540   1997Oln/Can:59

Calculated electric dipole polarizability for CH3F (Methyl fluoride).

By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to
squib reference DOI
1971Fly/Ben:225 WH Flygare, RC Benson "The molecular Zeeman effect in diamagnetic molecules and the determination of molecular magnetic moments (g values), magnetic susceptibilities, and molecular quadrupole moments" Mol. Phys. 1971, 20 (2), 225-250 10.1080/00268977100100221
1993Pap/Hsu:33 Papousek, D.; Hsu, Y.C.; Chen, H.S.; Pracna, P.; Klee, S.; Winnewisser, M. "Far Infrared Specturm and Ground State Parameters of 12CH3F." Journal of Molecular Spectroscopy. 159, 33-41 (1993) 10.1006/jmsp.1993.1102
1997Oln/Can:59 TN Olney, NM Cann, G Cooper, CE Brion, Absolute scale determination for photoabsorption spectra and the calculation of molecular properties using dipole sum-rules, Chem. Phys. 223 (1997) 59-98 10.1016/S0301-0104(97)00145-6
1999Dem/Bre:129 Demaison, Breidung, Thiel, Papousek, The Equilibrium Structure of Methyl Fluoride, Structural Chemistry, Vol. 10, #2, pgs. 129-133 10.1023/A:1022085314343
Gurvich Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989 10.1351/pac198961061027
NSRDS-NBS10 R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967  
Shim Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volume 1, NSRDS NBS-39  
webbook NIST Chemistry Webbook (  

Got a better number? Please email us at