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

Listing of experimental geometry data for C5H10O (2-Butanone, 3-methyl-)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
     
Rotational Constants from
Calculated rotational constants for C5H10O (2-Butanone, 3-methyl-).

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
rCO 1.217 1 2 1992Kuchitsu(II/21)
rCC 1.525 2 6 1992Kuchitsu(II/21) average, from C with =O
rCC 1.534 8 15 1992Kuchitsu(II/21) average
rCH 1.113 3 6 1992Kuchitsu(II/21) average
aCCC 118 6 2 8 1992Kuchitsu(II/21) center C has =O
aCCO 120.8 1 2 6 1992Kuchitsu(II/21)
aCCC 108 2 8 15 1992Kuchitsu(II/21) to end
aCCC 113.4 2 8 16 1992Kuchitsu(II/21) to end
aCCC 111.7 15 8 16 1992Kuchitsu(II/21) around the ends
aHCH 108.7 3 6 4 1992Kuchitsu(II/21) average
dOCCH 140 1 2 8 7 1992Kuchitsu(II/21) to center H
picture of 2-Butanone, 3-methyl-

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 10
C-C 4
C=O 1

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)
 

Calculated geometries for C5H10O (2-Butanone, 3-methyl-).


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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