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

Listing of experimental geometry data for C4H6O (Cyclobutanone)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
0.35976 0.16033 0.11870
Rotational Constants from 1968Sch/Lau:221
Calculated rotational constants for C4H6O (Cyclobutanone).

Point Group C2v

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 1.527 2 3 1968Sch/Lau:221 one carbon is C=O Only RING structure parameters, need O and H ones to complete
rCC 1.556 3 5 1968Sch/Lau:221 NO GEOMETRY has been calculated for this molecule
rCO 1.202 1 2 1983Tam/Hil:5508
rCH 1.100 5 6 1983Tam/Hil:5508
aCCC 93.1 3 2 4 1968Sch/Lau:221 oxygen on middle C
aCCC 88 2 3 5 1968Sch/Lau:221 oxygen on end C
aCCC 90.9 3 5 4 1968Sch/Lau:221 opposite the O
aHCH 105.9 8 3 10 1983Tam/Hil:5508
picture of Cyclobutanone

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-C 2
C-C 2
C=O 1
H-C 6

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)
 

Calculated geometries for C4H6O (Cyclobutanone).


References
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squib reference DOI
1968Sch/Lau:221 Scharpen, Laurie, Microwave Spectrum, Ring-Puckering Potential Function, Ring Structure, and Dipole Moment of Cyclobutanone, J. of Chem. Phys., Vol. 49, # 1, pgs. 221-228 10.1063/1.1669813
1983Tam/Hil:5508 K Tamagawa, RL Hilderbrandt "Molecular Structure of Cyclobutanone As Determined by Combined Analysis of Electron Diffraction and Spectroscopic Data" J. Phys. Chem. 1983, 87, 5508-5516 10.1021/j150644a040

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