CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-3.00	2.00	kJ mol^-1	2002Man:123
Hfg(0K)		2.00	kJ mol^-1	2002Man:123
Entropy (298.15K)	289.57		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	13.74		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	64.89		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	A₁	3077		Shim
2	A₁	1587		Shim
3	A₁	1179		Shim
4	A₁	711		Shim
5	A₁	173		Shim
6	A₂	876		Shim
7	A₂	406		Shim
8	B₁	697		Shim
9	B₂	3072		Shim
10	B₂	1303		Shim
11	B₂	857		Shim
12	B₂	571		Shim

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCH	1.101		1	3			1992Kuchitsu(II/21)
rCC	1.317		1	2			1992Kuchitsu(II/21)
rCCl	1.717		1	5			1992Kuchitsu(II/21)
aHCC	123.18		1	2	4		1992Kuchitsu(II/21)
aCCCl	124.22		1	2	6		1992Kuchitsu(II/21)
aHCCl	112.55		3	1	5		1992Kuchitsu(II/21)

Atom	y (Å)	z (Å)
C1	0.6587	0.9674
C2	-0.6587	0.9674
H3	1.2610	1.8886
H4	-1.2610	1.8886
Cl5	1.6244	-0.4525
Cl6	-1.6244	-0.4525

	C1	C2	H3	H4	Cl5	Cl6
C1		1.3173	1.1007	2.1293	1.7172	2.6886
C2	1.3173		2.1293	1.1007	2.6886	1.7172
H3	1.1007	2.1293		2.5221	2.3692	3.7157
H4	2.1293	1.1007	2.5221		3.7157	2.3692
Cl5	1.7172	2.6886	2.3692	3.7157		3.2487
Cl6	2.6886	1.7172	3.7157	2.3692	3.2487

	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	H4	123.180	C1	C2	Cl6	124.220
C2	C1	H3	123.180	C2	C1	Cl5	124.220
H3	C1	Cl5	112.600	H4	C2	Cl6	112.600

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	¹A₁	C_2v	True				1.900	NSRDS-NBS10	dielectric	C_2v	1	2

squib	reference	DOI
1966Herzberg	Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966
1992Kuchitsu(II/21)	Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 21: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1992.
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
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
NSRDS-NBS10	R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967	10.6028/NBS.NSRDS.10
Shim	Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volu	10.6028/NBS.NSRDS.39
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
H-C	2
C=C	1
C-Cl	2

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Experimental data for CHClCHCl (Ethene, 1,2-dichloro-, (Z)-)