National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 C3H6O (Propylene oxide)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
0.60121 0.22289 0.19852
Rotational Constants from 1957Swa/Her:100
Calculated rotational constants for C3H6O (Propylene oxide).

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
rCC 1.471 6 8 1976Hellwege(II/7) !assumed, opp O
rCO 1.436 1 6 1976Hellwege(II/7) !assumed
rCH 1.082 6 7 1976Hellwege(II/7) !assumed, C in ring
rCC 1.513 2 6 1976Hellwege(II/7) out of ring
rCH 1.090 2 3 1976Hellwege(II/7) !assumed, C out of ring
aHCH 116.25 9 8 10 1976Hellwege(II/7) !assumed, C in ring
aCCC 120.95 2 6 8 1976Hellwege(II/7) !assumed
aHCH 109.5 3 2 4 1976Hellwege(II/7) !assumed, C out of ring
picture of Propylene oxide

Bond descriptions

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

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)


Calculated geometries for C3H6O (Propylene oxide).
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squib reference DOI
1957Swa/Her:100 JD Swalen, DR Herschbach, "Internal barrier of propylene oxide from the microwave spectrum. I" J. Chem. Phys. 27(1), 100, 1957 10.1063/1.1743645
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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