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

Listing of experimental geometry data for C3H6O (Oxetane)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
0.40178 0.39140 0.22451
Rotational Constants from 1966Herzberg
Calculated rotational constants for C3H6O (Oxetane).

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
rCC 1.543 1 5 1976Hellwege(II/7)
rCO 1.446 1 10 1976Hellwege(II/7)
rCH 1.093 1 6 1976Hellwege(II/7)
rCH 1.094 3 5 1976Hellwege(II/7)
aCOC 91.8 1 10 2 1976Hellwege(II/7)
aCCC 84.6 1 5 2 1976Hellwege(II/7)
aHCH 110 6 1 7 1976Hellwege(II/7)
aHCH 110.8 3 5 4 1976Hellwege(II/7)
aCCO 91.8 5 1 10 1976Hellwege(II/7)
aHCC 114.83 1 5 3 1976Hellwege(II/7) by symmetry
picture of Oxetane

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-C 2
C-O 2
H-C 4
H-C 2

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)
 

Calculated geometries for C3H6O (Oxetane).


References
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squib reference DOI
1966Herzberg Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966  
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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