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

All data (experiment and calculated) in the CCCBDB for C2Cl6 (hexachloroethane)

Other names
Avlothane; Distokal; Hexachlorethane; Mottenhexe; Perchloroethane; Phenohep; Ethane hexachloride; 1,1,1,2,2,2-Hexachloroethane; Hexachlor-aethan; NCI-C04604; NA 9037; Rcra waste number U131; Distopan; Egitol; Falkitol; Fasciolin;
INChI
InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8

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   140  
Energy 298.15K   7  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   149  
HOMO-LUMO Energies HOMO energies   146  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  146  
Internal Coordinates bond lengths bond angles  146 
Products of moments of inertia moments of inertia  133 
Rotational Constants rotational constants  140 
Point Group  150 
Vibrations Vibrational Frequencies vibrations  139 
Vibrational Intensities  137 
Zero-point energies  139 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   80  
Dipole dipole  79 
Quadrupole quadrupole  77 
Polarizability polarizability  76 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   0  
Conformations   1