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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   238  
Energy 298.15K   206  
Atomization Enthalpy 298.15K x199x
Atomization Enthalpy 0K  204 
Entropy (298.15K) entropy x189x
Entropy at any temperature   189  
Integrated Heat Capacity integrated heat capacity x189x
Heat Capacity (Cp) Heat capacity x189x
Nuclear Repulsion Energy   207  
HOMO-LUMO Energies HOMO energies   199  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  188  
Internal Coordinates bond lengths bond angles x188x
Products of moments of inertia moments of inertia  195 
Rotational Constants rotational constants  200 
Point Group  200 
Vibrations Vibrational Frequencies vibrations x196x
Vibrational Intensities  193 
Zero-point energies x196x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   159  
Dipole dipole  160 
Quadrupole quadrupole  153 
Polarizability polarizability  140 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1