return to home page

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).

By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to
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.  

Got a better number? Please email us at