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

Listing of experimental geometry data for CH2CHCH2CH3 (1-Butene)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
0.51044 0.18596 0.14354
Rotational Constants from NISThydrocarbon
Calculated rotational constants for CH2CHCH2CH3 (1-Butene).

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
rCC 1.342 3 4 1976Hellwege(II/7)
rCC 1.493 2 3 1976Hellwege(II/7) closest to =
rCC 1.536 1 2 1976Hellwege(II/7) farthest from =
rCH 1.090 3 5 1976Hellwege(II/7) !assumed for vinyl
rCH 1.095 1 6 1976Hellwege(II/7) !assumed for ethyl
aCCC 125.4 2 3 4 1976Hellwege(II/7)
aCCC 112.1 1 2 3 1976Hellwege(II/7)
aHCC 117.1 2 3 5 1976Hellwege(II/7) middle C has =
aHCC 110.3 2 1 6 1976Hellwege(II/7) from end
aHCH 105.7 9 2 10 1976Hellwege(II/7)
dCCCC 119.9 1 2 3 4 1976Hellwege(II/7)
picture of 1-Butene

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 8
C-C 2
C=C 1

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)
 

Calculated geometries for CH2CHCH2CH3 (1-Butene).


References
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squib reference DOI
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.  
NISThydrocarbon NIST Hydrocarbon spectral database (http://www.physics.nist.gov/PhysRefData/MolSpec/Hydro/index.html)  

Got a better number? Please email us at cccbdb@nist.gov


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