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Experimental data for CCl3CHO (trichloroacetaldehyde)

22 02 02 11 45
Other names
Chloral; Acetaldehyde, trichloro-; Trichloroethanal; 2,2,2-Trichloroethanal; Cloralio; 2,2,2-Trichloroacetaldehyde;
INChI INChIKey SMILES IUPAC name
InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H HFFLGKNGCAIQMO-UHFFFAOYSA-N O=CC(Cl)(Cl)Cl 2,2,2-Trichloroacetaldehyde
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
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 CCl3CHO (trichloroacetaldehyde).
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 CCl3CHO (trichloroacetaldehyde).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of trichloroacetaldehyde

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 CCl3CHO (trichloroacetaldehyde).

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
H-C 1
C=O 1
C-Cl 3

Connectivity
Atom 1 Atom 2
C1 C2
C1 Cl4
C1 Cl5
C1 Cl6
C2 O3
C2 H7
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
10.900   10.880   webbook
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 CCl3CHO (trichloroacetaldehyde).
Electric quadrupole moment quadrupole An error occurred on the server when processing the URL. Please contact the system administrator.

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State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz dipole quadrupole