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   212  
Energy 298.15K   179  
Atomization Enthalpy 298.15K x173x
Atomization Enthalpy 0K x181x
Entropy (298.15K) entropy x176x
Entropy at any temperature   176  
Integrated Heat Capacity integrated heat capacity x176x
Heat Capacity (Cp) Heat capacity x176x
Nuclear Repulsion Energy   194  
HOMO-LUMO Energies HOMO energies   186  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x175  
Internal Coordinates bond lengths bond angles x175x
Products of moments of inertia moments of inertia x186x
Rotational Constants rotational constants x191x
Point Group  191 
Vibrations Vibrational Frequencies vibrations x189x
Vibrational Intensities  187 
Zero-point energies x189x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   154  
Dipole dipole  157 
Quadrupole quadrupole  151 
Polarizability polarizability  137 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1