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

Listing of experimental geometry data for C5H6 (1-Buten-3-yne, 2-methyl-)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
0.31221 0.13388 0.09522
Rotational Constants from NISThydrocarbon
Calculated rotational constants for C5H6 (1-Buten-3-yne, 2-methyl-).

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
rCH 1.091 9 10 1976Hellwege(II/7) !assumed, end C with =
rCH 1.081 9 11 1976Hellwege(II/7) !assumed, end C with =
rCC 1.336 8 9 1976Hellwege(II/7) !assumed
rCC 1.501 1 8 1976Hellwege(II/7) !assumed, C= to CH3
rCH 1.090 1 2 1976Hellwege(II/7) !assumed, on CH3
rCC 1.445 7 8 1976Hellwege(II/7) between # and =
rCC 1.207 5 7 1976Hellwege(II/7) !assumed
rCH 1.065 5 6 1976Hellwege(II/7) !assumed, on CH
aHCC 121.5 8 9 10 1976Hellwege(II/7) !assumed
aHCC 120.5 8 9 11 1976Hellwege(II/7) !assumed
aCCC 124.3 1 8 9 1976Hellwege(II/7) !assumed, to end C
aCCC 120.3 7 8 9 1976Hellwege(II/7) to C with #
aHCC 111 2 1 8 1976Hellwege(II/7) !assumed, to CH3
picture of 1-Buten-3-yne, 2-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 6
C-C 2
C=C 1
C#C 1

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)
 

Calculated geometries for C5H6 (1-Buten-3-yne, 2-methyl-).


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)  

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