CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	227.40	0.80	kJ mol^-1	Gurvich
Hfg(0K)	227.96	0.80	kJ mol^-1	Gurvich
Entropy (298.15K)	200.93		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	10.01		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	44.04		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	Σ_g	3374		Shim					CH stretch
2	Σ_g	1974		Shim					CC stretch
3	Σ_u	3289		Shim	71.1	2.3	1984Koo/Smi:285		CH stretch
4	Π_g	612		Shim					CH bend
5	Π_u	730		Shim	175.0	5.0	1984Koo/Smi:285		CH bend

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCH	1.063		1	3			1998Kuc	rm structure
rCC	1.203		1	2			1998Kuc	rm structure
aHCC	180		2	1	3		1966Herzberg

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	0.6013
C2	0.0000	0.0000	-0.6013
H3	0.0000	0.0000	1.6644
H4	0.0000	0.0000	-1.6644

	C1	C2	H3	H4
C1		1.2026	1.0631	2.2657
C2	1.2026		2.2657	1.0631
H3	1.0631	2.2657		3.3288
H4	2.2657	1.0631	3.3288

	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	D_∞h	True				0.000	NSRDS-NBS10		D_∞h	0	1

squib	reference	DOI
1966Herzberg	Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966
1984Koo/Smi:285	T Koops, WMA Smit, T Visser "Measurement and Interpretation of the absolute Infrared Intensities of acetylene: Fundamentals and Combination bands" J. Mol. Struct. 112 (1984) 285-299	10.1016/0022-2860(84)85070-X
1997Oln/Can:59	TN Olney, NM Cann, G Cooper, CE Brion, Absolute scale determination for photoabsorption spectra and the calculation of molecular properties using dipole sum-rules, Chem. Phys. 223 (1997) 59-98	10.1016/S0301-0104(97)00145-6
1998Kuc	K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998	10.1007/978-3-642-45748-7
2003Gea/Har:697	DJ Gearhart, JF Harrison, KLC Hunt "Molecular Quadrupole Moments of HCCH, FCCF, and ClCCCl" Int. J. Quantum Chemistry 95, 697-705, 2003	10.1002/qua.10586
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

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Experimental data for HCCH- (acetylene anion)

Experimental data for HCCH^- (acetylene anion)