CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-97.60	1.10	kJ mol^-1	Gurvich
Hfg(0K)	-99.71	1.10	kJ mol^-1	Gurvich
Entropy (298.15K)	276.64		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	13.94		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	62.18		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	2196		Shim					CO stretch
2	Σ_g	786		Shim					CC s-stretch
3	Σ_u	2258		Shim					CO stretch
4	Σ_u	1573		Shim					CC a-stretch
5	Π_g	573		Shim					CCO s-bend
6	Π_u	550		Shim					CCO s-bend
7	Π_u	61		Shim					CCC bend

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCO	1.146		2	4			2001ELL/DRE:73	from crystal structure
rCC	1.251		1	2			2001ELL/DRE:73	crystal structure
aCCO	179.2		1	2	4		2001ELL/DRE:73	crystal structure
aCCC	178.3		2	1	3		2001ELL/DRE:73	crystal structure

Atom	y (Å)	z (Å)
C1	0.0000	0.0308
C2	1.2509	0.0123
C3	-1.2509	0.0123
O4	2.3964	-0.0207
O5	-2.3964	-0.0207

	C1	C2	C3	O4	O5
C1		1.2510	1.2510	2.3969	2.3969
C2	1.2510		2.5017	1.1460	3.6474
C3	1.2510	2.5017		3.6474	1.1460
O4	2.3969	1.1460	3.6474		4.7928
O5	2.3969	3.6474	1.1460	4.7928

	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	DT	D_∞h	0	1
1	2	¹A₁	C_2v	False							C_2v	1	2

squib	reference	DOI
1966Herzberg	Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966
2001ELL/DRE:73	A. Ellern, T Drews, K. Seppelt "The structure of carbon suboxide, C3O2, in the solid state" Z. Anorg. Allg. Chem. 2001, 627, 73-76	10.1002/1521-3749(200101)627:1<73::AID-ZAAC73>3.0.CO;2-A
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

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O4	179.200		C1	C3	O5	179.200
C2	C1	C3	178.300

Bond Type	Count
C=O	2
C=C	2

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Experimental data for C3O2+ (Carbon suboxide cation)

Experimental data for C₃O₂⁺ (Carbon suboxide cation)