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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   213  
Energy 298.15K   200  
Atomization Enthalpy 298.15K x194x
Atomization Enthalpy 0K x196x
Entropy (298.15K) entropy x188x
Entropy at any temperature   188  
Integrated Heat Capacity integrated heat capacity x187x
Heat Capacity (Cp) Heat capacity x187x
Nuclear Repulsion Energy   186  
HOMO-LUMO Energies HOMO energies   178  
Barriers to Internal Rotation internal rotation x15x
Geometries Cartesians  167  
Internal Coordinates bond lengths bond angles x167x
Products of moments of inertia moments of inertia x173x
Rotational Constants rotational constants x177x
Point Group  178 
Vibrations Vibrational Frequencies vibrations x176x
Vibrational Intensities  174 
Zero-point energies x176x
Vibrational scaling factors x
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   147  
Dipole dipole  147 
Quadrupole quadrupole  142 
Polarizability polarizability  127 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   5  
Conformations   1