National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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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;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation      
Energy 0K   243  
Energy 298.15K   200  
Atomization Enthalpy 298.15K x193x
Atomization Enthalpy 0K  197 
Entropy (298.15K) entropy x183x
Entropy at any temperature   183  
Integrated Heat Capacity integrated heat capacity x183x
Heat Capacity (Cp) Heat capacity x183x
Nuclear Repulsion Energy   210  
HOMO-LUMO Energies HOMO energies   203  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  192  
Internal Coordinates bond lengths bond angles x192x
Products of moments of inertia moments of inertia  200 
Rotational Constants rotational constants  204 
Point Group  204 
Vibrations Vibrational Frequencies vibrations x2400x
Vibrational Intensities  207 
Zero-point energies x200x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   162  
Dipole dipole  166 
Quadrupole quadrupole  159 
Polarizability polarizability  147 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36