CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	213.80	15.00	kJ mol^-1	webbook
Hfg(0K)		15.00	kJ mol^-1	webbook
Entropy (298.15K)	241.99		J K^-1 mol^-1	webbook
Heat Capacity (298.15K)	54.29		J K^-1 mol^-1	webbook

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	3340		webbook					CH stretch
2	Σ	2110		webbook					CC stretch
3	Σ	756		webbook					CCl stretch
4	Π	604		webbook					CH bend
5	Π	326		webbook					CCCl bend

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.203	0.005	1	2			1976Hellwege(II/7)
rCCl	1.637	0.003	2	3			1976Hellwege(II/7)
rCH	1.055	0.005	1	4			1976Hellwege(II/7)

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	-1.8149
C2	0.0000	0.0000	-0.6116
Cl3	0.0000	0.0000	1.0252
H4	0.0000	0.0000	-2.8699

	C1	C2	Cl3	H4
C1		1.2033	2.8401	1.0550
C2	1.2033		1.6368	2.2583
Cl3	2.8401	1.6368		3.8951
H4	1.0550	2.2583	3.8951

	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	C_∞v	True	0.000	0.000	0.440	0.440	1987Ebe/Han:1948	MB μ₀	C_∞v	1	1

squib	reference	DOI
1976Hellwege(II/7)	Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.
1978Jon/Tak:156	H Jones, M Takami, J Sheridan "Microwave Spectrum of Chloroacetylene in Ground and Excited Vibrational States" Z. Naturforsch. 33a 156-163 (1978)	10.1515/zna-1978-0209
1987Ebe/Han:1948	WL Ebenstein, C Hanning, SL Shostak, JS Muenter "Radio frequency spectra of chloroacetylene in v=0 and v=1 of the C-H stretching vibration" J. Chem. Phys. 87, 1948 (1987)	10.1063/1.453723
HCP_Polar	TM Miller, Handbook of Chemistry and Physics Online (http://hbcponline.com/faces/documents/10_04/10_04_0001.xhtml)
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
C#C	1
C-Cl	1
H-C	1

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Experimental data for HCCCl (Chloroacetylene)