return to home page

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

Listing of experimental geometry data for H2CCCCH2 (Butatriene)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
4.90414 0.13197 0.12851
Rotational Constants from 1976Hellwege(II/7)
Calculated rotational constants for H2CCCCH2 (Butatriene).

Point Group D2h

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 1.083 3 5 1976Hellwege(II/7)
rCC 1.318 1 3 1976Hellwege(II/7)
rCC 1.283 1 2 1976Hellwege(II/7)
aHCH 117 5 3 6 1976Hellwege(II/7) !assumed
aHCC 121.5 1 3 5 1976Hellwege(II/7) by symmetry
picture of Butatriene

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C=C 3
H-C 4

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.6415
C2 0.0000 0.0000 -0.6415
C3 0.0000 0.0000 1.9595
C4 0.0000 0.0000 -1.9595
H5 0.0000 0.9234 2.5254
H6 0.0000 -0.9234 2.5254
H7 0.0000 0.9234 -2.5254
H8 0.0000 -0.9234 -2.5254

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8
C11.28301.31802.60102.09802.09803.29873.2987
C21.28302.60101.31803.29873.29872.09802.0980
C31.31802.60103.91901.08301.08304.57894.5789
C42.60101.31803.91904.57894.57891.08301.0830
H52.09803.29871.08304.57891.84685.05075.3778
H62.09803.29871.08304.57891.84685.37785.0507
H73.29872.09804.57891.08305.05075.37781.8468
H83.29872.09804.57891.08305.37785.05071.8468

Calculated geometries for H2CCCCH2 (Butatriene).


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
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