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Experimental data for CH3CHOH+ (acetaldehyde, protonated)

22 02 02 11 45
Other names
1-Hydroxyethyl; Hydroxyethyl radical; α-Hydroxyethyl;
INChI INChIKey SMILES IUPAC name
InChI=1S/C2H5O/c1-2-3/h2-3H,1H3 GAWIXWVDTYZWAW-UHFFFAOYSA-N C[CH]O
State Conformation
2A C1
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
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 CH3CHOH+ (acetaldehyde, protonated).
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 CH3CHOH+ (acetaldehyde, protonated).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of acetaldehyde, protonated

Point Group C1


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 CH3CHOH+ (acetaldehyde, protonated).

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
H-O 1

Connectivity
Atom 1 Atom 2
C1 C2
C1 O3
C1 H4
C2 H5
C2 H6
C2 H7
O3 H8
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 2   2A

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
6.640 0.030 7.290 0.030 1993Dyk/Gro:373
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 2A C1 True           C1 3 5
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 CH3CHOH+ (acetaldehyde, protonated).
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 2A C1 True       C1 3 5

Calculated electric quadrupole moments for CH3CHOH+ (acetaldehyde, protonated).

References
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squib reference DOI
1993Dyk/Gro:373 JM Dyke, AP Groves, EPF Lee, MHZ Niavaran "Study of the CH3CHOH Radical with Ultraviolet Photoelectron Spectroscopy" J. Phys. Chem. A 1997, 101, 373-376 10.1021/jp961302j

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