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

Listing of experimental geometry data for C3H6O2 (1,3-Dioxolane)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
0.26109 0.25132 0.14325
Rotational Constants from 2003Mel/Mil:227
Calculated rotational constants for C3H6O2 (1,3-Dioxolane).

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
rCH 1.106 1 3 1992Kuchitsu(II/21)
rCC 1.542 3 6 1992Kuchitsu(II/21)
rCO 1.423 3 7 1992Kuchitsu(II/21) average
aCCO 101 3 6 8 1992Kuchitsu(II/21)
aHCH 118 1 3 2 1992Kuchitsu(II/21)
dOCCO 41.8 7 3 6 8 1992Kuchitsu(II/21)
picture of 1,3-Dioxolane

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 1
C-O 4

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)
 

Calculated geometries for C3H6O2 (1,3-Dioxolane).


References
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squib reference DOI
1992Kuchitsu(II/21) Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 21: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1992.  
2003Mel/Mil:227 DG Melnik, TA Miller, FC De Lucia " Observation of bands among the four lowest psuedorotational state of 1.3-dioxolane" J. Molecular Spec. 221, 227-238, 2003 10.1016/S0022-2852(03)00223-6

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