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

Listing of experimental geometry data for C6H10O (cyclohexanone)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
0.13994 0.08348 0.05852
Rotational Constants from 1981Alo:63
Calculated rotational constants for C6H10O (cyclohexanone).

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 1.229 1 7 1980Dil/Gei:137
rCC 1.503 1 2 1980Dil/Gei:137
rCC 1.542 2 4 1980Dil/Gei:137
rCC 1.545 4 6 1980Dil/Gei:137
rCH 1.088 2 8 1980Dil/Gei:137
aCCC 115.3 2 1 3 1980Dil/Gei:137
aCCC 111.5 1 2 4 1980Dil/Gei:137
aCCC 110.8 2 4 6 1980Dil/Gei:137
aHCH 106 8 2 9 1980Dil/Gei:137
dOCCC 128.3 4 2 1 7 1980Dil/Gei:137
dCCCC 51.7 3 1 2 4 1980Dil/Gei:137
dCCCC 53 1 2 4 6 1980Dil/Gei:137
dCCCC 56.3 2 4 6 5 1980Dil/Gei:137
picture of cyclohexanone

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-C 6
C=O 1
H-C 10

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)
 

Calculated geometries for C6H10O (cyclohexanone).


References
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squib reference DOI
1980Dil/Gei:137 J Dillen, HJ Geise, "The Molecular Structure of Cyclohexanone Determined by Gas-Phase Electron Diffraction, Including Microwave Data"J. Mol. Struct. 69 (1980) 137-144 10.1016/0022-2860(80)85272-0
1981Alo:63 JL Alonso "Microwave Spectrum of Cyclohexanone" J. Mol. Structure 73 (1981) 63-69 10.1016/0022-2860(81)85046-6

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