National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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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II.A.3. (XII.A.1.)

Listing of experimental geometry data for CH3F (Methyl fluoride)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
5.18200 0.85179 0.85179
Rotational Constants from 1993Pap/Hsu:33
Calculated rotational constants for CH3F (Methyl fluoride).

Point Group C3v

Internal coordinates

(distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value 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
picture of Methyl fluoride

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 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 (Å)

  C1 F2 H3 H4 H5

Calculated geometries for CH3F (Methyl fluoride).
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squib reference DOI
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
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

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