CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference	Comment
Hfg(298.15K)	226.60	14.00	kJ mol^-1	2002Man:123	estimate
Hfg(0K)		14.00	kJ mol^-1	2002Man:123	estimate
Entropy (298.15K)	272.03		J K^-1 mol^-1	webbook
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-1

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	Σ_g⁺	2234		Shim
2	Σ_g⁺	477		Shim
3	Σ_u⁺	988		Shim
4	Π_g	333		Shim
5	Π_u	172		Shim

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.246	0.030	1	2			1995Kuchitsu(II/23)	re
rCCl	1.612	0.030	1	3			1995Kuchitsu(II/23)	re
aCCCl	180	0	2	1	3		1995Kuchitsu(II/23)

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	0.6230
C2	0.0000	0.0000	-0.6230
Cl3	0.0000	0.0000	2.2348
Cl4	0.0000	0.0000	-2.2348

	C1	C2	Cl3	Cl4
C1		1.2460	1.6118	2.8578
C2	1.2460		2.8578	1.6118
Cl3	1.6118	2.8578		4.4696
Cl4	2.8578	1.6118	4.4696

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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	¹Σ_g	C_2h	True							D_∞h	0	1

squib	reference	DOI
1995Kuchitsu(II/23)	Kuchitsu (ed.), Landolt-Bornstein: Group II: Molecules and Radicals Volume 23: Structure Data for Free Polyatomic Molecules. Springer. Berlin. 1995
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
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
C#C	1
C-Cl	2

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Experimental data for C2Cl2 (dichloroacetylene)

Experimental data for C₂Cl₂ (dichloroacetylene)