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

All data (experiment and calculated) in the CCCBDB for CH3CCl3 (Ethane, 1,1,1-trichloro-)

Other names
α-T; α-Trichloroethane; 1,1,1-TCE; 1,1,1-Trichloorethaan; 1,1,1-Trichloraethan; 1,1,1-Trichloroethane; 1,1,1-Tricloroetano; Aerothene TT; Chloroetene; Chloroethene; Chloroethene NU; Chloroform, methyl-; Chlorotene; Chlorothane NU; Chlorothene; Chlorothene NU; Chlorothene sm; Chlorothene VG; Chlorothene, inhibited; Chlorten; Ethana nu; Ethane, 1,1,1-trichloro-; Ici-cf 2; Inhibisol; Methylchloroform; Methyltrichloromethane; NCI-C04626; Rcra waste number U226; Solvent 111; Strobane; Tafclean; Trichloro-1,1,1-ethane; Trichloromethylmethane; Tri-ethane; Trichloroethane; UN 2831; alpha-T; alpha-Trichloroethane;
INChI
InChI=1/C2H3Cl3/c1-2(3,4)5/h1H3

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   210  
Energy 298.15K   178  
Atomization Enthalpy 298.15K x172x
Atomization Enthalpy 0K x178x
Entropy (298.15K) entropy  176 
Entropy at any temperature   176  
Integrated Heat Capacity integrated heat capacity  176 
Heat Capacity (Cp) Heat capacity x176x
Nuclear Repulsion Energy   194  
HOMO-LUMO Energies HOMO energies   187  
Barriers to Internal Rotation internal rotation x12x
Geometries Cartesians x175  
Internal Coordinates bond lengths bond angles x175x
Products of moments of inertia moments of inertia  185 
Rotational Constants rotational constants x190x
Point Group  191 
Vibrations Vibrational Frequencies vibrations x191x
Vibrational Intensities  189 
Zero-point energies x191x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   154  
Dipole dipole x159x
Quadrupole quadrupole  153 
Polarizability polarizability  137 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1