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Listing of experimental geometry data for C6H12O (hexanal)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
0.32588 0.02898 0.02730
Rotational Constants from 2015Sei/Fin:13-21
Calculated rotational constants for C6H12O (hexanal).

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
rCO 1.208 1 2 2015Sei/Fin:13-21
rCC 1.511 2 3 2015Sei/Fin:13-21
rCC 1.596 3 4 2015Sei/Fin:13-21
rCC 1.420 4 5 2015Sei/Fin:13-21
rCC 1.533 5 6 2015Sei/Fin:13-21
CC 1.532 6 7 2015Sei/Fin:13-21
aCCO 124.58 1 2 3 2015Sei/Fin:13-21
aCCC 116.8 2 3 4 2015Sei/Fin:13-21
aCCC 112.9 3 4 5 2015Sei/Fin:13-21
aCCC 111.26 4 5 6 2015Sei/Fin:13-21
aCCC 112.8 5 6 7 2015Sei/Fin:13-21
dCCCO -3.8 1 2 3 4 2015Sei/Fin:13-21
dCCCC 178.2 2 3 4 5 2015Sei/Fin:13-21
dCCCC 179.8 3 4 5 6 2015Sei/Fin:13-21
dCCCC -179.4 4 5 6 7 2015Sei/Fin:13-21
picture of hexanal

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C=O 1
C-C 5
H-C 12
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)
 

Calculated geometries for C6H12O (hexanal).
References
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squib reference DOI
2015Sei/Fin:13-21 NA Seifert, IA Finneran, C Perez, DP Zaleski, JL Neill, AL Steber, RD Suenram, A Lesarri, ST Shipman, BH Pate "J. Mol. Spect. 312 (2015) 13–21 10.1016/j.jms.2015.02.003

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