CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	533.46	0.80	kJ mol^-1	JANAF
Hfg(0K)	528.60	0.80	kJ mol^-1	JANAF
Entropy (298.15K)	290.11		J K^-1 mol^-1	JANAF
Integrated Heat Capacity (0 to 298.15K)	17.73		kJ mol^-1	JANAF
Heat Capacity (298.15K)	85.89		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_g	2290		JANAF
2	Σ_g	2119		JANAF
3	Σ_g	692		JANAF
4	Σ_u	2241		JANAF
5	Σ_u	1154		JANAF
6	Π_g	504		JANAF
7	Π_g	263		JANAF
8	Π_u	472		JANAF
9	Π_u	107		JANAF

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCN	1.140		3	5			1953Mil/Han:110
rCC	1.370		1	3			1953Mil/Han:110
rCC	1.190		1	2			1953Mil/Han:110

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	2.5100
C2	0.0000	0.0000	3.7000
C3	0.0000	0.0000	1.1400
C4	0.0000	0.0000	5.0700
N5	0.0000	0.0000	0.0000
N6	0.0000	0.0000	6.2100

	C1	C2	C3	C4	N5	N6
C1		1.1900	1.3700	2.5600	2.5100	3.7000
C2	1.1900		2.5600	1.3700	3.7000	2.5100
C3	1.3700	2.5600		3.9300	1.1400	5.0700
C4	2.5600	1.3700	3.9300		5.0700	1.1400
N5	2.5100	3.7000	1.1400	5.0700		6.2100
N6	3.7000	2.5100	5.0700	1.1400	6.2100

	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							D_∞h	0	1

squib	reference	DOI
1953Mil/Han:110	Miller, Hannan, Jr., The Infrared and Raman Spectra of Dicyanoacetylene, J. Chem. Phys., Vol. 21, #1, pgs. 110-114	10.1063/1.1698557
JANAF	Chase, M.W., Jr.; Davies, C.A.; Downey, J.R., Jr.; Frurip, D.J.; McDonald, R.A.; Syverud, A.N., JANAF Thermochemical Tables (Third Edition), J. Phys. Chem. Ref. Data,Suppl. 1, 1985, 14, 1.
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	180.000		C1	C3	N5	180.000
C2	C1	C3	180.000		C2	C4	N6	180.000

Bond Type	Count
C#N	2
C-C	2
C#C	1

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Experimental data for C4N2 (2-Butynedinitrile)

Experimental data for C₄N₂ (2-Butynedinitrile)