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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
A B C
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 -0.6289
F2 0.0000 0.0000 0.7541
H3 0.0000 1.0201 -1.0043
H4 0.8835 -0.5101 -1.0043
H5 -0.8835 -0.5101 -1.0043

Atom - Atom Distances (Å)
  C1 F2 H3 H4 H5
C11.38301.08701.08701.0870
F21.38302.03282.03282.0328
H31.08702.03281.76691.7669
H41.08702.03281.76691.7669
H51.08702.03281.76691.7669

Calculated geometries for CH3F (Methyl fluoride).


References
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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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