return to home page

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
A B C
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).


References
By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to cccbdb@nist.gov.
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.  

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


Browse
PreviousNext