return to home page

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
A B C
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
C11.50601.18701.79802.15532.15532.1553
C21.50602.42592.73761.10501.10501.1050
O31.18702.42592.60632.62493.12933.1293
Cl41.79802.73762.60633.72082.94072.9407
H52.15531.10502.62493.72081.79471.7947
H62.15531.10503.12932.94071.79471.7947
H72.15531.10503.12932.94071.79471.7947

Calculated geometries for CH3COCl (Acetyl Chloride).


References
By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to cccbdb@nist.gov.
squib reference DOI
1998Kuc K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998  

Got a better number? Please email us at cccbdb@nist.gov


Browse
PreviousNext