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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   200  
Energy 298.15K   171  
Atomization Enthalpy 298.15K x165x
Atomization Enthalpy 0K  170 
Entropy (298.15K) entropy  169 
Entropy at any temperature   169  
Integrated Heat Capacity integrated heat capacity  169 
Heat Capacity (Cp) Heat capacity  169 
Nuclear Repulsion Energy   188  
HOMO-LUMO Energies HOMO energies   180  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  168  
Internal Coordinates bond lengths bond angles x168x
Products of moments of inertia moments of inertia  179 
Rotational Constants rotational constants  184 
Point Group  184 
Vibrations Vibrational Frequencies vibrations x182x
Vibrational Intensities  181 
Zero-point energies x182x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   152  
Dipole dipole  155 
Quadrupole quadrupole  148 
Polarizability polarizability  135 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1