CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-17.50	3.00	kJ mol^-1	2002Man:123
Hfg(0K)	-14.00	3.00	kJ mol^-1	2002Man:123
Entropy (298.15K)	324.96		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	16.61		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	80.07		J K^-1 mol^-1	Gurvich

Mode Number	Symmetry	Frequency			Intensity			Comment	Description
Mode Number	Symmetry	Fundamental(cm^-1)	Harmonic(cm^-1)	Reference	(km mol^-1)	unc.	Reference	Comment	Description
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

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
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

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

	C1	C2	H3	Cl4	Cl5	Cl6
C1		1.3370	1.0800	1.7140	2.6557	2.7028
C2	1.3370		2.1033	2.6810	1.7200	1.7120
H3	1.0800	2.1033		2.4040	2.8055	3.6920
Cl4	1.7140	2.6810	2.4040		4.2830	3.2253
Cl5	2.6557	1.7200	2.8055	4.2830		2.9025
Cl6	2.7028	1.7120	3.6920	3.2253	2.9025

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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

State	Config	State description	Conf description	Exp. min.	Dipole (Debye)				Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	x	y	z	total	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A^'	C_s	True							C_s	2	3

squib	reference	DOI
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)	10.1006/jmsp.1996.0165
1998Gus/Rui:163	M Gussoni, R Rui, G Zerbi "Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values" J. Mol. Struct. 447 (1998) 163-215	10.1016/S0022-2860(97)00292-5
1998Kis/Bia:10263	Z Kisiel, E Bialkowska-Jaworska, L Pszczolkowski Nuclear quadrupole coupling in Cl2C=CHCl and Cl2C=CH2: Evidence for systematic differences in orientations between internuclear and field gradient axes for terminal quadrupolar nuclei" J. Chem. Phys. 109(3) 10263-10272, 1998	10.1063/1.477722
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	10.1063/1.1420703
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)	10.18434/T4D303

Bond Type	Count
H-C	1
C=C	1
C-Cl	3

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Experimental data for CHClCCl2 (Trichloroethylene)

Experimental data for CHClCCl₂ (Trichloroethylene)