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

All data (experiment and calculated) in the CCCBDB for CH2ClCHClCH3 (Propane, 1,2-dichloro-)

Other names
α,β-dichloropropane; α,β-Propylene dichloride; 1,2-Dichloropropane; Bichlorure de propylene; Chlorinated C3 hydrocarbons; D-d Mixture; Dichloropropane; Dwuchloropropan; ENT 15,406; NCI-C55141; Nemex; Propane, 1,2-dichloro-; Propylene chloride; Propylene dichloride; Rcra waste number U083; Vidden D; alpha,beta-dichloropropane; alpha,beta-Propylene dichloride;
INChI
InChI=1/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3

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   184  
Energy 298.15K   170  
Atomization Enthalpy 298.15K x165x
Atomization Enthalpy 0K  170 
Entropy (298.15K) entropy  170 
Entropy at any temperature   170  
Integrated Heat Capacity integrated heat capacity  169 
Heat Capacity (Cp) Heat capacity  169 
Nuclear Repulsion Energy   172  
HOMO-LUMO Energies HOMO energies   163  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  153  
Internal Coordinates bond lengths bond angles x153x
Products of moments of inertia moments of inertia  164 
Rotational Constants rotational constants  168 
Point Group  168 
Vibrations Vibrational Frequencies vibrations x168x
Vibrational Intensities  167 
Zero-point energies x168x
Vibrational scaling factors x
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   142  
Dipole dipole  144 
Quadrupole quadrupole  139 
Polarizability polarizability  125 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   1