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Listing of experimental geometry data for HCCBr (bromoacetylene)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
  0.13343  
Rotational Constants from 1977Jon/She:866
Calculated rotational constants for HCCBr (bromoacetylene).

Point Group C∞v

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 1.204 1 2 1987Kuchitsu(II/15)
rCBr 1.792 2 3 1987Kuchitsu(II/15)
rCH 1.055 1 4 1987Kuchitsu(II/15)
picture of bromoacetylene

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C#C 1
C-Br 1
H-C 1
Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.0000
C2 0.0000 0.0000 1.2038
Br3 0.0000 0.0000 2.9954
H4 0.0000 0.0000 -1.0552

Atom - Atom Distances (Å)
  C1 C2 Br3 H4
C11.20382.99541.0552
C21.20381.79162.2590
Br32.99541.79164.0506
H41.05522.25904.0506

Calculated geometries for HCCBr (bromoacetylene).
References
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squib reference DOI
1977Jon/She:866 H. Jones, J. Sheridan, O. L. Stiefvater "The Micro wave Spectrum of Bromoacetylene ; rs-Structure , Dipole Moment, Quadrupole Coupling Constants and Excited Vibration States" Zeitschrift für Naturforschung A. Volume 32, Issue 8, Pages 866–875 10.1515/zna-1977-0811
1987Kuchitsu(II/15) Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987.  

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