return to home page

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

All data (experiment and calculated) in the CCCBDB for CHClCCl2 (Trichloroethylene)

Other names
1,1,2-Trichloroethene; 1,1,2-Trichloroethylene; 1,1-Dichloro-2-chloroethylene; 1,2,2-Trichloroethylene; 1-Chloro-2,2-dichloroethylene; Acetylene trichloride; Algylen; Anamenth; Benzinol; Blacosolv; Blancosolv; Cecolene; Chlorilen; Chlorylea; Chlorylen; Chorylen; Circosolv; Crawhaspol; Densinfluat; Dow-tri; Dukeron; Ethene, trichloro-; Ethinyl trichloride; Ethylene trichloride; Ethylene, trichloro-; Fleck-flip; Flock flip; Fluate; Gemalgene; Germalgene; Lanadin; Lethurin; Narcogen; Narkogen; Narkosoid; NCI-C04546; Nialk; Perm-A-chlor; Perm-A-clor; Petzinol; Philex; Rcra waste number U228; TCE; Threthylen; Threthylene; Trethylene; Tri; Triad; Trial; Triasol; Trichlooretheen; Trichloorethyleen, tri; Trichloraethylen, tri; Trichloroethene; Trichloroethylene; Tricloretene; Tricloroetilene; Trielin; Trielina; Trichloraethen; Trichloran; Trichloren; Trichlorethene; Trichlorethylene; Trichlorethylene, tri; Tri-Clene; Trielene; Trieline; Trimar; Westrosol; Triline; Triklone; Trilen; Trilene; Tri-plus; UN 1710; Vitran; Triol; Vestrol; Tri-plus M;
INChI
InChI=1/C2HCl3/c3-1-2(4)5/h1H

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   195  
Energy 298.15K   178  
Atomization Enthalpy 298.15K x173x
Atomization Enthalpy 0K x181x
Entropy (298.15K) entropy x177x
Entropy at any temperature   177  
Integrated Heat Capacity integrated heat capacity x176x
Heat Capacity (Cp) Heat capacity x176x
Nuclear Repulsion Energy   177  
HOMO-LUMO Energies HOMO energies   168  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x159  
Internal Coordinates bond lengths bond angles x159x
Products of moments of inertia moments of inertia x170x
Rotational Constants rotational constants x174x
Point Group  174 
Vibrations Vibrational Frequencies vibrations x174x
Vibrational Intensities  172 
Zero-point energies x174x
Vibrational scaling factors x
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   144  
Dipole dipole  146 
Quadrupole quadrupole  142 
Polarizability polarizability  127 
Other results Spin   0  
Number of basis functions   25  
Diagnostics   4  
Conformations   1