National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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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;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   217  
Energy 298.15K   169  
Atomization Enthalpy 298.15K x163x
Atomization Enthalpy 0K x169x
Entropy (298.15K) entropy  167 
Entropy at any temperature   167  
Integrated Heat Capacity integrated heat capacity  167 
Heat Capacity (Cp) Heat capacity x167x
Nuclear Repulsion Energy   199  
HOMO-LUMO Energies HOMO energies   193  
Barriers to Internal Rotation internal rotation x300x
Geometries Cartesians x182  
Internal Coordinates bond lengths bond angles x182x
Products of moments of inertia moments of inertia  192 
Rotational Constants rotational constants x196x
Point Group  197 
Vibrations Vibrational Frequencies vibrations x3546x
Vibrational Intensities  207 
Zero-point energies x197x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   159  
Dipole dipole x168x
Quadrupole quadrupole  161 
Polarizability polarizability  147 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36