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Experimental data for CHCl2CHO (dichloroacetaldehyde)

22 02 02 11 45
Other names
Acetaldehyde,dichloro-; 2,2-Dichloroacetaldehyde; Chloroaldehyde; Acetaldehyde, 2,2-dichloro-; Chloraldehyde; α,α-Dichloroacetaldehyde;
INChI INChIKey SMILES IUPAC name
InChI=1S/C2H2Cl2O/c3-2(4)1-5/h1-2H NWQWQKUXRJYXFH-UHFFFAOYSA-N O=CC(Cl)Cl 2,2-Dichloroacetaldehyde
State Conformation
1A 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 CHCl2CHO (dichloroacetaldehyde).
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 CHCl2CHO (dichloroacetaldehyde).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of dichloroacetaldehyde

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 CHCl2CHO (dichloroacetaldehyde).

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 2
C-Cl 2
C=O 1

Connectivity
Atom 1 Atom 2
C1 C2
C1 H3
C1 Cl4
C1 Cl5
C2 O6
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
10.500   10.830   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 C1 True           C1 3 5
1 2 1A C1 False          
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 CHCl2CHO (dichloroacetaldehyde).
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 C1 True       C1 3 5
1 2 1A C1 False      

Calculated electric quadrupole moments for CHCl2CHO (dichloroacetaldehyde).

References
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squib reference DOI
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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