return to home page

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

All data (experiment and calculated) in the CCCBDB for CH2ClCHCl2 (1,1,2-trichloroethane)

Other names
1,1,2-Trichlorethane; ethane trichloride; Ethane, 1,1,2-trichloro-; Trichloroethane; 1,1,2-Trichloroethane; CHCl2CH2Cl; 1,2,2-Trichloroethane;
INChI
InChI=1/C2H3Cl3/c3-1-2(4)5/h2H,1H2

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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   192  
Energy 298.15K   175  
Atomization Enthalpy 298.15K x169x
Atomization Enthalpy 0K  174 
Entropy (298.15K) entropy  173 
Entropy at any temperature   173  
Integrated Heat Capacity integrated heat capacity  173 
Heat Capacity (Cp) Heat capacity  173 
Nuclear Repulsion Energy   191  
HOMO-LUMO Energies HOMO energies   187  
Barriers to Internal Rotation internal rotation  14 
Geometries Cartesians  181  
Internal Coordinates bond lengths bond angles x181x
Products of moments of inertia moments of inertia  186 
Rotational Constants rotational constants  191 
Point Group  192 
Vibrations Vibrational Frequencies vibrations  187 
Vibrational Intensities  184 
Zero-point energies  187 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   134  
Dipole dipole  133 
Quadrupole quadrupole  133 
Polarizability polarizability  135 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   4  
Conformations   1