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II.A.3. (XII.A.1.)

Listing of experimental geometry data for CH3COF (Acetyl fluoride)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
0.36823 0.32308 0.17752
Rotational Constants from 1959Pie/Kri:875
Calculated rotational constants for CH3COF (Acetyl fluoride).

Point Group Cs

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
rCC 1.503 1 2 1959Pie/Kri:875
rCF 1.348 1 4 1959Pie/Kri:875
rCO 1.181 1 3 1959Pie/Kri:875
rCH 1.084 2 5 1959Pie/Kri:875
aCCF 110.3 2 1 4 1959Pie/Kri:875
aCCO 128.35 2 1 3 1959Pie/Kri:875
aHCC 110.4 1 2 5 1959Pie/Kri:875
aHCH 110.85 5 2 6 1959Pie/Kri:875
picture of Acetyl fluoride

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

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.1904 0.0000
C2 0.9884 -0.9419 0.0000
O3 0.2158 1.3515 0.0000
F4 -1.2600 -0.2887 0.0000
H5 2.0023 -0.5584 0.0000
H6 0.8401 -1.5729 0.8688
H7 0.8401 -1.5729 -0.8688

Atom - Atom Distances (Å)
  C1 C2 O3 F4 H5 H6 H7
C11.50301.18101.34802.13772.13772.1377
C21.50302.42002.34141.08401.08401.0840
O31.18102.42002.20642.61523.11403.1140
F41.34802.34142.20643.27342.61042.6104
H52.13771.08402.61523.27341.77051.7705
H62.13771.08403.11402.61041.77051.7377
H72.13771.08403.11402.61041.77051.7377

Calculated geometries for CH3COF (Acetyl fluoride).


References
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squib reference DOI
1959Pie/Kri:875 Pierce, Krisher, Microwave Spectrum, Internal Barrier, Structure, Conformation, and Dipole Moment of Acetyl Fluoride, J. Chem. Phys., Vol. 31, #4, pgs. 875-882 10.1063/1.1730542

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