National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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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
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
H-C 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

Calculated geometries for CH2CHCHO (Acrolein).
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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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