CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	132.00	4.00	kJ mol^-1	Gurvich
Hfg(0K)	132.38	4.00	kJ mol^-1	Gurvich
Entropy (298.15K)	201.82		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	9.23		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	35.86		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	3312	3369	1945Herzberg	53.3	0.3	1979Kim/Kin:1967		CH stretch
2	Σ	2089	2041	1945Herzberg					CN stretch
3	Π	712	712	1945Herzberg	57.7	1.1	1979Kim/Kin:1967		bend

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCH	1.064		1	2			1966Herzberg
rCN	1.156		1	3			1966Herzberg
aHCN	180		2	1	3		1966Herzberg

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	0.0000
H2	0.0000	0.0000	1.0640
N3	0.0000	0.0000	-1.1560

	C1	H2	N3
C1		1.0640	1.1560
H2	1.0640		2.2200
N3	1.1560	2.2200

	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				2.980	NSRDS-NBS10	MW μ₀	C_∞v	1	1

squib	reference	DOI
1945Herzberg	G Herzberg" Molecular Spectra and Molecular Structure II. Infrared and Raman Spectra of polyatomic molecules" 1945 Van Nostrand.
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
1979Kim/Kin:1967	K Kim, WT King "Integrated intensities in hydrogen cyanide" J. Chem. Phys. 71(4), 1967, 1979	10.1063/1.438510
Gurvich	Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989
NISTtriatomic	NIST Triatomic Spectral Database (http://www.physics.nist.gov/PhysRefData/MolSpec/Triatomic/index.html)	10.18434/T4DW2S
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
H-C	1
C#N	1

Vibrational Quantum numbers	Dip total	Squib
000	2.985	NISTTriatomic
01¹0	2.942
02⁰0	2.899
02²0	2.898

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Experimental data for HCN+ (hydrogen cyanide cation)

Experimental data for HCN⁺ (hydrogen cyanide cation)