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

Listing of experimental geometry data for CH2CCHCH3 (1,2-Butadiene)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
1.12945 0.14014 0.13103
Rotational Constants from 1957Lid/Man:874
Calculated rotational constants for CH2CCHCH3 (1,2-Butadiene).

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
rCC 1.314 1 2 1992Kuchitsu(II/21) from end
rCC 1.301 2 3 1992Kuchitsu(II/21)
rCC 1.515 3 4 1992Kuchitsu(II/21)
aCCC 179.5 1 3 2 1992Kuchitsu(II/21)
aCCC 124 2 3 4 1992Kuchitsu(II/21)
picture of 1,2-Butadiene

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=C 2

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)

Calculated geometries for CH2CCHCH3 (1,2-Butadiene).

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squib reference DOI
1957Lid/Man:874 Lide, D.; Mann, D.E. "Microwave Spectra of Molecules Exhibiting Internal Rotation. II. Methylallene." Journal of Chemical Physics. 27, 874-877 (1957) 10.1063/1.1743868
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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