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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   191  
Energy 298.15K   177  
Atomization Enthalpy 298.15K x172x
Atomization Enthalpy 0K x178x
Entropy (298.15K) entropy  177 
Entropy at any temperature   177  
Integrated Heat Capacity integrated heat capacity  176 
Heat Capacity (Cp) Heat capacity x176x
Nuclear Repulsion Energy   175  
HOMO-LUMO Energies HOMO energies   167  
Barriers to Internal Rotation internal rotation x12x
Geometries Cartesians x157  
Internal Coordinates bond lengths bond angles x157x
Products of moments of inertia moments of inertia  167 
Rotational Constants rotational constants x171x
Point Group  172 
Vibrations Vibrational Frequencies vibrations x172x
Vibrational Intensities  170 
Zero-point energies x172x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   144  
Dipole dipole x146x
Quadrupole quadrupole  142 
Polarizability polarizability  127 
Other results Spin   0  
Number of basis functions   25  
Diagnostics   4  
Conformations   1