CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	34.33	20.00	kJ mol^-1	Gurvich
Hfg(0K)	34.00	20.00	kJ mol^-1	Gurvich
Entropy (298.15K)	224.60		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	10.13		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	41.76		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	2317		Gurvich					CN stretch
2	Σ	1060		Gurvich					CF str
3	Π	451		Gurvich					FCN bend

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCF	1.262		1	2			Gurvich
rCN	1.159		1	3			Gurvich

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	0.0000
F2	0.0000	0.0000	-1.2620
N3	0.0000	0.0000	1.1590

	C1	F2	N3
C1		1.2620	1.1590
F2	1.2620		2.4210
N3	1.1590	2.4210

	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				2.170	NSRDS-NBS10	MW μ₀	C_∞v	1	1

squib	reference	DOI
1998Gus/Rui:163	M Gussoni, R Rui, G Zerbi "Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values" J. Mol. Struct. 447 (1998) 163-215	10.1016/S0022-2860(97)00292-5
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
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
C-F	1
C#N	1

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Experimental data for FCN (Cyanogen fluoride)