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

All data (experiment and calculated) in the CCCBDB for CHClCHCl (Ethene, 1,2-dichloro-, (E)-)

Other names
1,trans-2-Dichloroethene; 1,2-trans-Dichloroethene; 1,2-trans-Dichloroethylene; (E)-1,2-Dichloroethene; (E)-1,2-Dichloroethylene; (E)-CHCl=CHCl; Acetylene dichloride, trans-; Dichloroethylene, trans-; Ethene, 1,2-dichloro-, (E)-; Ethylene, 1,2-dichloro-, (E)-; Rcra waste number U079; trans-1,2-Dichloroethene; trans-1,2-Dichloroethylene; trans-Acetylene dichloride; trans-Di-1,2-Chloroethylene; trans-Dichloroethylene; 1,2-dichloroethylene;
INChI
InChI=1/C2H2Cl2/c3-1-2-4/h1-2H/b2-1+

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   221  
Energy 298.15K   205  
Atomization Enthalpy 298.15K x199x
Atomization Enthalpy 0K  204 
Entropy (298.15K) entropy x190x
Entropy at any temperature   190  
Integrated Heat Capacity integrated heat capacity x189x
Heat Capacity (Cp) Heat capacity x189x
Nuclear Repulsion Energy   190  
HOMO-LUMO Energies HOMO energies   181  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  172  
Internal Coordinates bond lengths bond angles x172x
Products of moments of inertia moments of inertia  179 
Rotational Constants rotational constants  183 
Point Group  183 
Vibrations Vibrational Frequencies vibrations x181x
Vibrational Intensities  178 
Zero-point energies x181x
Vibrational scaling factors x
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   149  
Dipole dipole  149 
Quadrupole quadrupole  144 
Polarizability polarizability  130 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   5  
Conformations   1