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

Listing of experimental geometry data for CH2CHCHO (Acrolein)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
1.57954 0.15542 0.14152
Rotational Constants from 1966Che/Cos:104
Calculated rotational constants for CH2CHCHO (Acrolein).

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
rCC 1.470 1 2 1976Hellwege(II/7) rs
rCC 1.345 2 3 1976Hellwege(II/7) rs
rCO 1.219 1 4 1976Hellwege(II/7) rs
rCH 1.108 1 5 1976Hellwege(II/7) rs
rCH 1.084 2 6 1976Hellwege(II/7) rs
rCH 1.086 3 7 1976Hellwege(II/7) rs
rCH 1.086 3 8 1976Hellwege(II/7) rs
aCCC 119.8 1 2 3 1976Hellwege(II/7) as
aCCO 123.3 2 1 4 1976Hellwege(II/7) as
aHCC 115.1 2 1 5 1976Hellwege(II/7)
aHCC 122.8 3 2 6 1976Hellwege(II/7) as
aHCC 121.5 2 3 7 1976Hellwege(II/7) as
aHCC 120 2 3 8 1976Hellwege(II/7) as
aHCO 121.6 4 1 5 1976Hellwege(II/7) by symmetry
aHCC 117.4 1 2 6 1976Hellwege(II/7) by symmetry
aHCH 118.5 7 3 8 1976Hellwege(II/7) by symmetry
dCCCO 180 3 2 1 4 by symmetry
picture of Acrolein

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=C 1
C=O 1
C-H 4

Atom x (Å) y (Å) z (Å)
C1 -0.1496 -0.7423 0.0000
C2 0.0000 0.7200 0.0000
C3 1.2291 1.2662 0.0000
O4 -1.2313 -1.3044 0.0000
H5 0.8007 -1.3120 0.0000
H6 -0.9066 1.3142 0.0000
H7 1.3716 2.3428 0.0000
H8 2.1072 0.6273 0.0000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8
C11.47002.43621.21901.10802.19153.43982.6399
C21.47001.34502.36952.18411.08402.12482.1093
C32.43621.34503.55832.61362.13631.08601.0860
O41.21902.36953.55832.03202.63874.48083.8571
H51.10802.18412.61362.03203.13253.69922.3383
H62.19151.08402.13632.63873.13252.49973.0912
H73.43982.12481.08604.48083.69922.49971.8666
H82.63992.10931.08603.85712.33833.09121.8666

Calculated geometries for CH2CHCHO (Acrolein).


References
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squib reference DOI
1966Che/Cos:104 EA Cherniak, CC Costain, "Microwave Spectrum and Molecular Structure of trans-Acrolein" J. Chem. Phys. 45, 104, 1966 10.1063/1.1727291
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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