CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	309.10	0.80	kJ mol^-1	Gurvich
Hfg(0K)	307.15	0.80	kJ mol^-1	Gurvich
Entropy (298.15K)	242.20		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	12.72		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	57.08		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	2330		VEEL5
2	Σ_g	846		VEEL5
3	Σ_u	2158		VEEL5
4	Π_g	503		VEEL5
5	Π_u	234		VEEL5

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.389		1	2			1966Herzberg
rCN	1.154		1	3			1966Herzberg
aCCN	180		2	1	3		1966Herzberg

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	0.6950
C2	0.0000	0.0000	-0.6950
N3	0.0000	0.0000	1.8450
N4	0.0000	0.0000	-1.8450

	C1	C2	N3	N4
C1		1.3900	1.1500	2.5400
C2	1.3900		2.5400	1.1500
N3	1.1500	2.5400		3.6900
N4	2.5400	1.1500	3.6900

	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
1951LB1.3:509	Landolt-Bornstein Vol 1 part 3 p509 (1951)
1966Herzberg	Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966
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
VEEL5	M.E. Jacox, Vibrational and Electronic Energy Levels of Polyatomic Transient Molecules, J. Phys. Chem.Ref. Data, Monograph 3 (1994) (updated data in NIST Chemistry Webbook - http://webbook.nist.gov/chemistry/
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
C-C	1
C#N	2

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Experimental data for C2N2 (Cyanogen)

Experimental data for C₂N₂ (Cyanogen)