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 CH3COF (Acetyl fluoride)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
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

Calculated geometries for CH3COF (Acetyl fluoride).
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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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