National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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 C4H6O (Cyclobutanone)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
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 4
C=O 1
H-C 6

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)


Calculated geometries for C4H6O (Cyclobutanone).
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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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