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Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
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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 C3H4O (Cyclopropanone)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
0.67226 0.24906 0.19586
Rotational Constants from 1968Poc/Bal:1072
Calculated rotational constants for C3H4O (Cyclopropanone).

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
rCO 1.191 1 2 1976Hellwege(II/7)
rCC 1.475 1 3 1976Hellwege(II/7)
rCC 1.575 3 4 1976Hellwege(II/7) opposite =C
rCH 1.086 3 5 1976Hellwege(II/7)
aCCC 57.7 1 3 4 1976Hellwege(II/7)
aHCH 114.1 5 3 6 1976Hellwege(II/7)
aCCC 64.6 3 1 4 1976Hellwege(II/7) middle C has =O
aCCO 147.7 2 1 3 1976Hellwege(II/7) by symmetry
picture of Cyclopropanone

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 4
C-C 3
C=O 1

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.3856
O2 0.0000 0.0000 1.5762
C3 0.0000 0.7876 -0.8610
C4 0.0000 -0.7876 -0.8610
H5 0.9114 1.3027 -1.1479
H6 -0.9114 1.3027 -1.1479
H7 -0.9114 -1.3027 -1.1479
H8 0.9114 -1.3027 -1.1479

Atom - Atom Distances (Å)

  C1 O2 C3 C4 H5 H6 H7 H8

Calculated geometries for C3H4O (Cyclopropanone).
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squib reference DOI
1968Poc/Bal:1072 JM Pochan, JE Baldwin, WH Flygare "Microwave Spectrum, Structure, and Dipole Moment in Cyclopropanone" JACS 90:4 1072, 1968 10.1021/ja01006a049
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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