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

All data (experiment and calculated) in the CCCBDB for C2Cl4 (Tetrachloroethylene)

Other names
1,1,2,2-Tetrachloroethene; 1,1,2,2-Tetrachloroethylene; Ankilostin; Antisal 1; Antisol 1; Carbon bichloride; Carbon dichloride; Czterochloroetylen; Didakene; Dilatin PT; Dow-per; ENT 1,860; Ethene, tetrachloro-; Ethylene tetrachloride; Ethylene, tetrachloro-; Fedal-Un; Freon 1110; NCI-C04580; Nema; Nema, veterinary; PER; Perawin; PERC; Perchloorethyleen, per; Perchlor; Perchloraethylen, per; Perchlorethylene; Perchlorethylene, per; Perchloroethylene; Perclene; Perclene D; Percloroetilene; Percosolve; Perk; Perklone; PerSec; Rcra waste number U210; Tetlen; Tetracap; Tetrachlooretheen; Tetrachloraethen; Tetrachlorethylene; Tetrachloroethane; Tetrachloroethene; Tetrachloroethylene; Tetrachloroethylene mos; Tetracloroetene; Tetraguer; Tetraleno; Tetralex; Tetravec; Tetroguer; Tetropil; UN 1897; perchloroethene;
INChI
InChI=1/C2Cl4/c3-1(4)2(5)6

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   202  
Energy 298.15K   173  
Atomization Enthalpy 298.15K x167x
Atomization Enthalpy 0K x171x
Entropy (298.15K) entropy x168x
Entropy at any temperature   168  
Integrated Heat Capacity integrated heat capacity x168x
Heat Capacity (Cp) Heat capacity x168x
Nuclear Repulsion Energy   184  
HOMO-LUMO Energies HOMO energies   176  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  165  
Internal Coordinates bond lengths bond angles x165x
Products of moments of inertia moments of inertia  175 
Rotational Constants rotational constants  180 
Point Group  182 
Vibrations Vibrational Frequencies vibrations x177x
Vibrational Intensities  176 
Zero-point energies x177x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   149  
Dipole dipole x153x
Quadrupole quadrupole  147 
Polarizability polarizability  134 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1