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

Listing of experimental geometry data for C3H8O2 (Propylene glycol)

No experimental rotational constants available.
Calculated rotational constants for C3H8O2 (Propylene glycol).

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 1.540 5 8 1987Kuchitsu(II/15)
rCO 1.420 1 8 1987Kuchitsu(II/15)
rCH 1.095 5 6 1987Kuchitsu(II/15)
rOH 1.000 1 2 1987Kuchitsu(II/15)
aCCC 112.2 5 8 10 1987Kuchitsu(II/15)
aHOC 108 2 1 8 1987Kuchitsu(II/15)
aCCO 108.1 1 8 5 1987Kuchitsu(II/15)
aHCC 109.5 6 5 8 1987Kuchitsu(II/15)
dHOCC 45.8 2 1 8 10 1987Kuchitsu(II/15) in attached order
dOCCO 58.4 1 8 5 3 1987Kuchitsu(II/15)
dHOCC 166.4 2 1 8 5 1987Kuchitsu(II/15) HO-middle C-C next to O
aHCO 105 2 1 8 1987Kuchitsu(II/15) !assumed
dHCCC 180 5 8 10 13 1987Kuchitsu(II/15) !assumed
picture of Propylene glycol

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
H-O 2
C-C 2
C-O 2

Atom x (Å) y (Å) z (Å)
O1 0.7246 1.2702 -0.4174
H2 0.1040 2.0031 -0.1384
O3 -1.5556 -0.2721 -0.5724
H4 -0.9884 -0.9396 -1.0547
C5 -0.9608 -0.0235 0.6929
H6 -1.4120 0.9122 1.0392
H7 -1.1267 -0.9398 1.2690
C8 0.5503 0.1827 0.4789
H9 1.0258 0.4207 1.4361
C10 1.2254 -1.0572 -0.1362
H11 0.7714 -1.2761 -1.1084
H12 2.2948 -0.8631 -0.2688
H13 1.0906 -1.9153 0.5305

Atom - Atom Distances (Å)
  O1 H2 O3 H4 C5 H6 H7 C8 H9 C10 H11 H12 H13
O11.00002.75722.86772.39722.61053.33991.42002.06102.39722.63882.65313.3437
H21.00002.84943.26992.43552.20793.48651.97332.41513.25933.48413.60994.0957
O32.75722.84941.00001.42002.00512.00512.39723.34332.92242.59043.90743.3045
H42.86773.26991.00001.97332.82722.32782.44523.48022.39961.79253.37682.7906
C52.39722.43551.42001.97331.09501.09501.54002.16712.55642.79533.49702.7953
H62.61052.20792.00512.82721.09501.88792.16712.51833.49513.76404.31313.8101
H73.33993.48652.00512.32781.09501.88792.16712.55192.74243.06073.75212.5326
C81.42001.97332.39722.44521.54002.16712.16711.09501.54002.16712.16712.1671
H92.06102.41513.34333.48022.16712.51832.55191.09502.16713.06892.48302.5063
C102.39723.25932.92242.39962.55643.49512.74241.54002.16711.09501.09501.0950
H112.63883.48412.59041.79252.79533.76403.06072.16713.06891.09501.78781.7879
H122.65313.60993.90743.37683.49704.31313.75212.16712.48301.09501.78781.7878
H133.34374.09573.30452.79062.79533.81012.53262.16712.50631.09501.78791.7878

Calculated geometries for C3H8O2 (Propylene glycol).


References
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squib reference DOI
1987Kuchitsu(II/15) Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987.  

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