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

Listing of experimental geometry data for C3H3N (acrylonitrile)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
1.63701 0.16583 0.15057
Rotational Constants from 1954Wil/Gol:516
Calculated rotational constants for C3H3N (acrylonitrile).

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
rCN 1.164 1 2 1976Hellwege(II/7)
rCC 1.426 1 3 1976Hellwege(II/7)
rCC 1.339 3 5 1976Hellwege(II/7)
rCH 1.086 3 4 1976Hellwege(II/7)
aCCC 122.6 1 3 5 1976Hellwege(II/7)
aHCC 121.7 4 3 5 1976Hellwege(II/7)
picture of acrylonitrile

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 3
C=C 1
C-C 1
C#N 1

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)

Calculated geometries for C3H3N (acrylonitrile).

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squib reference DOI
1954Wil/Gol:516 Wilcox, W.S.; Goldstien, J.H. "The Microwave Spectrum of Vinyl Cyanide." Journal of Chemical Physics. 22, 516-518 (1954) 10.1063/1.1740098
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.  

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