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

All data (experiment and calculated) in the CCCBDB for CCl3CHO (trichloroacetaldehyde)

Other names
Chloral; Acetaldehyde, trichloro-; Trichloroethanal; 2,2,2-Trichloroethanal; Cloralio; Rcra waste number U034; UN 2075; 2,2,2-Trichloroacetaldehyde;
INChI
InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H

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   249  
Energy 298.15K   4  
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   248  
HOMO-LUMO Energies HOMO energies   248  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  232  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  224 
Rotational Constants rotational constants  230 
Point Group  249 
Vibrations Vibrational Frequencies vibrations  229 
Vibrational Intensities  222 
Zero-point energies  229 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   148  
Dipole dipole  200 
Quadrupole quadrupole  175 
Polarizability polarizability  138 
Other results Spin   0  
Number of basis functions   25  
Diagnostics   0  
Conformations   1