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

All data (experiment and calculated) in the CCCBDB for CH2ClCH2Cl (Ethane, 1,2-dichloro-)

Other names
α,β-Dichloroethane; 1,2-Bichloroethane; 1,2-DCE; 1,2-Dichloorethaan; 1,2-Dichlor-aethan; 1,2-Dichlorethane; 1,2-Dichloroethane; 1,2-Dicloroetano; 1,2-Ethylene dichloride; Aethylenchlorid; Bichlorure D'ethylene; Borer sol; Brocide; Chlorure D'ethylene; Cloruro di ethene; Destruxol borer-sol; Dichloremulsion; Di-chlor-mulsion; Dichloro-1,2-ethane; Dichloroethylene; Dutch liquid; Dutch oil; EDC; ENT 1,656; Ethane dichloride; Ethane, 1,2-dichloro-; Ethyleendichloride; Ethylene chloride; Ethylene dichloride; Freon 150; Glycol dichloride; NCI-C00511; Rcra waste number U077; s-Dichloroethane; sym-Dichloroethane; UN 1184; alpha,beta-Dichloroethane;
INChI
InChI=1/C2H4Cl2/c3-1-2-4/h1-2H2

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 x    
Energy 0K   230  
Energy 298.15K   201  
Atomization Enthalpy 298.15K x194x
Atomization Enthalpy 0K x196x
Entropy (298.15K) entropy x187x
Entropy at any temperature   187  
Integrated Heat Capacity integrated heat capacity x187x
Heat Capacity (Cp) Heat capacity x187x
Nuclear Repulsion Energy   203  
HOMO-LUMO Energies HOMO energies   196  
Barriers to Internal Rotation internal rotation x15x
Geometries Cartesians  183  
Internal Coordinates bond lengths bond angles x183x
Products of moments of inertia moments of inertia x189x
Rotational Constants rotational constants x194x
Point Group  195 
Vibrations Vibrational Frequencies vibrations x191x
Vibrational Intensities  189 
Zero-point energies x191x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   157  
Dipole dipole  158 
Quadrupole quadrupole  151 
Polarizability polarizability  137 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1