National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 CH3COCl (Acetyl Chloride)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
0.33898 0.16500 0.11318
Rotational Constants from 1994Dur/Dav:189
Calculated rotational constants for CH3COCl (Acetyl Chloride).

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
rCO 1.187 1 3 1998Kuc rg
rCCl 1.798 1 4 1998Kuc rg
rCC 1.506 1 2 1998Kuc rg
rCH 1.105 2 5 1998Kuc rg
aOCCl 121.2 3 1 4 1998Kuc
aCCCl 111.6 2 1 4 1998Kuc
aHCH 108.6 5 2 6 1998Kuc
picture of Acetyl Chloride

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-C 1
C=O 1
C-Cl 1

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.5272 0.0000
C2 1.4961 0.6994 0.0000
O3 -0.8349 1.3710 0.0000
Cl4 -0.4665 -1.2092 0.0000
H5 1.7591 1.7726 0.0000
H6 1.9367 0.2285 0.8973
H7 1.9367 0.2285 -0.8973

Atom - Atom Distances (Å)

  C1 C2 O3 Cl4 H5 H6 H7

Calculated geometries for CH3COCl (Acetyl Chloride).
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squib reference DOI
1994Dur/Dav:189 JR Durig, JF Davis, GA Guirgis "Raman and Far Infrared Spectra, Structural Parameters, and Ab Initio Calculations on Acetyl Chloride" Journal of Raman Spectroscopy Vol 25, 189-198 (1994) 10.1002/jrs.1250250208
1998Kuc K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998  

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