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II.A.1. (XV.A.)

Listing of experimental data for CHClCCl2 (Trichloroethylene)

Other names
1,1,2-Trichloroethene; 1,1,2-Trichloroethylene; 1,1-Dichloro-2-chloroethylene; 1,2,2-Trichloroethylene; 1-Chloro-2,2-dichloroethylene; Acetylene trichloride; Algylen; Anamenth; Benzinol; Blacosolv; Blancosolv; Cecolene; Chlorilen; Chlorylea; Chlorylen; Chorylen; Circosolv; Crawhaspol; Densinfluat; Dow-tri; Dukeron; Ethene, trichloro-; Ethinyl trichloride; Ethylene trichloride; Ethylene, trichloro-; Fleck-flip; Flock flip; Fluate; Gemalgene; Germalgene; Lanadin; Lethurin; Narcogen; Narkogen; Narkosoid; NCI-C04546; Nialk; Perm-A-chlor; Perm-A-clor; Petzinol; Philex; Rcra waste number U228; TCE; Threthylen; Threthylene; Trethylene; Tri; Triad; Trial; Triasol; Trichlooretheen; Trichloorethyleen, tri; Trichloraethylen, tri; Trichloroethene; Trichloroethylene; Tricloretene; Tricloroetilene; Trielin; Trielina; Trichloraethen; Trichloran; Trichloren; Trichlorethene; Trichlorethylene; Trichlorethylene, tri; Tri-Clene; Trielene; Trieline; Trimar; Westrosol; Triline; Triklone; Trilen; Trilene; Tri-plus; UN 1710; Vitran; Triol; Vestrol; Tri-plus M;
INChI
InChI=1/C2HCl3/c3-1-2(4)5/h1H
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Hfg(298.15K) enthalpy of formation -17.50 3.00 kJ mol-1 2002Man:123
Hfg(0K) enthalpy of formation -14.00 3.00 kJ mol-1 2002Man:123
Entropy (298.15K) entropy 324.96   J K-1 mol-1 Gurvich
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 16.61   kJ mol-1 Gurvich
Heat Capacity (298.15K) heat capacity 80.07   J K-1 mol-1 Gurvich
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment
1 A' 3082 1996KIS/PSZ:125      
2 A' 1586 1996KIS/PSZ:125      
3 A' 1247 1996KIS/PSZ:125      
4 A' 931 1996KIS/PSZ:125      
5 A' 840 1996KIS/PSZ:125       reassigned (switch with 10)
6 A' 630 1996KIS/PSZ:125      
7 A' 384 1996KIS/PSZ:125      
8 A' 277 1996KIS/PSZ:125      
9 A' 178 1996KIS/PSZ:125      
10 A" 780 1996KIS/PSZ:125       reassigned (switch with 5)
11 A" 451 1996KIS/PSZ:125      
12 A" 215 1996KIS/PSZ:125      

vibrational zero-point energy: 5,300.5 cm-1
Calculated vibrational frequencies for CHClCCl2 (Trichloroethylene).
Gas-phase IR spectra can be found in the NIST Chemistry Webbook here.
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
0.13162 0.05115 0.03681 1998Kis/Bia:10263

Calculated rotational constants for CHClCCl2 (Trichloroethylene).

Product of moments of inertia moments of inertia
1.933256E+07amu3Å6   8.852325092832E-113gm3 cm6

Geometric Data
picture of Trichloroethylene

Point Group Cs

Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rCC 1.337   1 2 1996KIS/PSZ:125
rCCl 1.720   2 5 1996KIS/PSZ:125 Cl cis to H
rCH 1.080   1 3 1996KIS/PSZ:125
aCCCl 120.1 1 2 5 1996KIS/PSZ:125
aCCCl 124.4 1 2 6 1996KIS/PSZ:125
aHCC 120.6 2 1 3 1996KIS/PSZ:125
rCCl 1.712   2 6 1996KIS/PSZ:125 Cl trans to H
rCCl 1.714   1 4 1996KIS/PSZ:125
aCCCl 122.5 2 1 4 1996KIS/PSZ:125

Cartesians
Atom x (Å) y (Å) z (Å)
C1 -1.0601 -0.3741 0.0000
C2 0.0000 0.4407 0.0000
H3 -2.0625 0.0280 0.0000
Cl4 -0.9094 -2.0814 0.0000
Cl5 -0.2228 2.1462 0.0000
Cl6 1.6277 -0.0899 0.0000

Atom - Atom Distances bond lengths
Distances in Å
  C1 C2 H3 Cl4 Cl5 Cl6
C1   1.33701.08001.71402.65572.7028
C2 1.3370   2.10332.68101.72001.7120
H3 1.08002.1033   2.40402.80553.6920
Cl4 1.71402.68102.4040   4.28303.2253
Cl5 2.65571.72002.80554.2830   2.9025
Cl6 2.70281.71203.69203.22532.9025  

Calculated geometries for CHClCCl2 (Trichloroethylene).

Experimental Bond Angles (degrees) from cartesians bond angles
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 Cl5 120.100 C1 C2 Cl6 124.400
C2 C1 H3 120.600 C2 C1 Cl4 122.500
H3 C1 Cl4 116.900 Cl5 C2 Cl6 115.500

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 1
C=C 1
C-Cl 3

Connectivity
Atom 1 Atom 2
C1 C2
C1 H3
C1 Cl4
C2 Cl5
C2 Cl6

Electronic energy levels (cm-1)
EnergyDegeneracysquib
0 1  

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. Electron Affinity E.A. unc. reference
9.460 0.020 9.600       webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Calculated electric dipole moments for CHClCCl2 (Trichloroethylene).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for CHClCCl2 (Trichloroethylene).
References
squib reference
1996KIS/PSZ:125 Z Kisiel, L. Pszczolkowski, "Assignment and Analysis of the mm-wave Rotational Spectrum of Trichloroethylene: Observation of a New, Extended R-band and an Overview of High -J,R-Type Bands" J. Mol. Spect. 178, 125-137 (1996)
2002Man:123 JA Manion "Evaluated Enthalpies of Formation of the Stable Closed Shell C1 and C2 Chlorinated Hydrocarbons" J. Phys. Chem. Ref. Data 31(1), 123-172, 2002
Gurvich Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)

Got a better number? Please email us at cccbdb@nist.gov

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