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

All data (experiment and calculated) in the CCCBDB for CH3CCl2CH3 (Propane, 2,2-dichloro-)

Other names
2,2-Dichloropropane; Dimethyldichloromethane; Propane, 2,2-dichloro-;
INChI
InChI=1/C3H6Cl2/c1-3(2,4)5/h1-2H3

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   204  
Energy 298.15K   174  
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   186  
HOMO-LUMO Energies HOMO energies   181  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x168  
Internal Coordinates bond lengths bond angles x168x
Products of moments of inertia moments of inertia  176 
Rotational Constants rotational constants  181 
Point Group  182 
Vibrations Vibrational Frequencies vibrations  180 
Vibrational Intensities  179 
Zero-point energies  180 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   149  
Dipole dipole x156x
Quadrupole quadrupole  149 
Polarizability polarizability  132 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1