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

Listing of experimental geometry data for C6H5OCH3 (Anisole)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
0.16774 0.05235 0.04022
Rotational Constants from 2005Des/Psz:1708
Calculated rotational constants for C6H5OCH3 (Anisole).

Point Group Cs

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
rCO 1.399 1 7 1992Kuchitsu(II/21) r0
rCO 1.433 7 8 1992Kuchitsu(II/21) r0
aCOC 113.8 1 7 8 1992Kuchitsu(II/21)
picture of Anisole

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C:C 6
C-O 2
H-C 8

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)
 

Calculated geometries for C6H5OCH3 (Anisole).


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.  

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