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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   215  
Energy 298.15K   177  
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   214  
HOMO-LUMO Energies HOMO energies   211  
Barriers to Internal Rotation internal rotation  14 
Geometries Cartesians  203  
Internal Coordinates bond lengths bond angles x202x
Products of moments of inertia moments of inertia  207 
Rotational Constants rotational constants  214 
Point Group  215 
Vibrations Vibrational Frequencies vibrations  208 
Vibrational Intensities  205 
Zero-point energies  208 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   144  
Dipole dipole x149x
Quadrupole quadrupole  147 
Polarizability polarizability  146 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1