return to home page

I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for CHCl2CHO (dichloroacetaldehyde)

Other names
Acetaldehyde,dichloro-; 2,2-Dichloroacetaldehyde; Chloroaldehyde; Acetaldehyde, 2,2-dichloro-; Chloraldehyde; a,a-Dichloroacetaldehyde;
INChI
InChI=1S/C2H2Cl2O/c3-2(4)1-5/h1-2H

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies		 Enthalpy 298.15K enthalpy of formation      
Enthalpy 0K enthalpy of formation      
Energy 0K   3  
Energy 298.15K   0  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   3  
HOMO-LUMO Energies HOMO energies   3  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  3  
Internal Coordinates bond lengths bond angles  3 
Products of moments of inertia moments of inertia  3 
Rotational Constants rotational constants  3 
Point Group  4 
Vibrations Vibrational Frequencies vibrations  3 
Vibrational Intensities  3 
Zero-point energies  3 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   2  
Dipole dipole  2 
Quadrupole quadrupole  2 
Polarizability polarizability  2 
Other results Spin   0  
Number of basis functions   1  
Diagnostics   0  
Conformations   1