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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   130  
Energy 298.15K   5  
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   139  
HOMO-LUMO Energies HOMO energies   136  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  136  
Internal Coordinates bond lengths bond angles  136 
Products of moments of inertia moments of inertia  125 
Rotational Constants rotational constants  130 
Point Group  140 
Vibrations Vibrational Frequencies vibrations  129 
Vibrational Intensities  127 
Zero-point energies  129 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   75  
Dipole dipole  75 
Quadrupole quadrupole  75 
Polarizability polarizability  71 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   0  
Conformations   1