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

Listing of experimental geometry data for C5H8O (Cyclopentanone)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
0.22090 0.11180 0.08040
Rotational Constants from 1969Kim/Gwi:1815
Calculated rotational constants for C5H8O (Cyclopentanone).

Point Group C1

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 1.215 13 14 1976Hellwege(II/7) !assumed
rCH 1.095 1 2 1976Hellwege(II/7) !assumed
rCC 1.504 7 13 1976Hellwege(II/7) C has =O
rCC 1.557 1 4 1976Hellwege(II/7)
aHCH 110 2 1 3 1976Hellwege(II/7)
aCCC 110.5 7 13 10 1976Hellwege(II/7) center C has =O
aCCC 104.5 4 7 13 1976Hellwege(II/7) going away from =O
aCCC 103 1 4 7 1976Hellwege(II/7)
picture of Cyclopentanone

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 8
C-C 5
C=O 1

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)
 

Calculated geometries for C5H8O (Cyclopentanone).


References
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squib reference DOI
1969Kim/Gwi:1815 Kim, H.; Gwinn, W. "Ring Puckering Five-Membered Rings. III. The Microwave Spectrum, Dipole Moment, and Structure of Cyclopentanone." Journal of Chemical Physics. 51, 1815-1819 (1969) 10.1063/1.1672263
1976Hellwege(II/7) Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.  

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