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Experimental data for C3H6O (Acetone enol)

22 02 02 11 45
Other names
propen-2-ol; 1-propen-2-ol; 2-Hydroxypropene; Isopropenyl alcohol;
INChI INChIKey SMILES IUPAC name
InChI=1S/C3H6O/c1-3(2)4/h4H,1H2,2H3 NARVIWMVBMUEOG-UHFFFAOYSA-N CC(O)=C
State Conformation
1A' CS
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Hfg(298.15K) enthalpy of formation -38.00   kJ mol-1 1982Hol/Los:2648
Hfg(0K) enthalpy of formation     kJ mol-1 1982Hol/Los:2648
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference

Calculated vibrational frequencies for C3H6O (Acetone enol).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment

Calculated rotational constants for C3H6O (Acetone enol).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Acetone enol

Point Group Cs


Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for C3H6O (Acetone enol).

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 5
H-O 1

Connectivity
Atom 1 Atom 2
C1 C2
C1 H5
C1 H6
C1 H7
C2 C3
C2 O4
C3 H8
C3 H9
O4 H10
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A'

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
8.480       1982Hol/Los:2648
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 1A' Cs True           Cs 2 3
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for C3H6O (Acetone enol).
Electric quadrupole moment quadrupole
State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz dipole quadrupole
1 1 1A' Cs True       Cs 2 3

Calculated electric quadrupole moments for C3H6O (Acetone enol).

References
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squib reference DOI
1982Hol/Los:2648 JL Holmes, FP Lossing "Heats of Formation of the Ionic and Neutral Enols of Acetaldehyde and Acetone" J. Am. Chem. Soc. 1982, 104, 2648-2649 10.1021/ja00373a058

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