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

Listing of experimental geometry data for CH3CHO (Acetaldehyde)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
1.88770 0.33901 0.30354
Rotational Constants from 1966Herzberg
Calculated rotational constants for CH3CHO (Acetaldehyde).

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 1.501 1 2 1971HOL/GUN:2027
rCO 1.216 1 3 1971HOL/GUN:2027
rCH 1.086 2 5 1971HOL/GUN:2027 in CH3 group
rCH 1.114 1 4 1971HOL/GUN:2027 in CHO group
aCCO 123.9 2 1 3 1971HOL/GUN:2027
aHCH 108.3 5 2 6 1971HOL/GUN:2027
aHCC 117.5 2 1 4 1971HOL/GUN:2027
picture of Acetaldehyde

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=O 1
H-C 4

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)
 

Calculated geometries for CH3CHO (Acetaldehyde).


References
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squib reference DOI
1966Herzberg Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966  
1971HOL/GUN:2027 H. Hollenstien, Hs. H. Gunthard, "Solid State and gas infrared spectra and normal coordinate analysis of 5 isotopic species of acetaldehyde" Spec. Acta 27A, 2027 (1971) 10.1016/0584-8539(71)80102-2

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