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

Listing of experimental geometry data for C5H12O (Butane, 1-methoxy-)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
     
Rotational Constants from
Calculated rotational constants for C5H12O (Butane, 1-methoxy-).

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 1.448 4 5 1992Kuchitsu(II/21)
rCO 1.415 3 4 1992Kuchitsu(II/21) from outside
rCC 1.532 1 2 1992Kuchitsu(II/21) average
rCH 1.115 1 8 1992Kuchitsu(II/21) average
aCOC 118.9 3 4 5 1992Kuchitsu(II/21)
aCCC 111.1 1 2 6 1992Kuchitsu(II/21) average
aHCH 108.2 8 1 9 1992Kuchitsu(II/21) C at end
aHCH 109.7 7 3 13 1992Kuchitsu(II/21) by O
picture of Butane, 1-methoxy-

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 12
C-C 3
C-O 2

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)
 

Calculated geometries for C5H12O (Butane, 1-methoxy-).


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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