CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference	Comment
Hfg(298.15K)	354.00		kJ mol^-1	webbook
Hfg(0K)			kJ 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	3327		1991Dor/Gur:273					CH stretch
2	Σ	2274							CN stretch
3	Σ	2079							C#N Stretch
4	Σ	864							CC stretch
5	Π	663							CH bend
6	Π	499							CCN bend
7	Π	222							CCC bend

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCH	1.062	0.001	4	5			1998Kuc	re
rCC	1.206	0.001	3	4			1998Kuc
rCC	1.376	0.001	2	3			1998Kuc
rCN	1.161	0.001	1	2			1998Kuc

Atom	x (Å)	y (Å)	z (Å)
N1	0.0000	0.0000	1.9018
C2	0.0000	0.0000	0.7413
C3	0.0000	0.0000	-0.6351
C4	0.0000	0.0000	-1.8409
H5	0.0000	0.0000	-2.9033

	N1	C2	C3	C4	H5
N1		1.1605	2.5369	3.7427	4.8051
C2	1.1605		1.3764	2.5822	3.6446
C3	2.5369	1.3764		1.2058	2.2682
C4	3.7427	2.5822	1.2058		1.0624
H5	4.8051	3.6446	2.2682	1.0624

	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				3.720	NSRDS-NBS10	MW	C_∞v	1	1

squib	reference	DOI
1977Cre/Win:420	RA Creswell, G Winnewisser, MCL Gerry "ROTATIONAL SPECTRA OF C-13 AND N-15 ISOTOPIC SPECIES OF CYANOACETYLENE" J. Mol. Spect. 65(3) 420-429, 1977	10.1016/0022-2852(77)90281-8
1991Dor/Gur:273	OV Dorofeeva, LV Gurvich "Thermodynamic Properties of Linear Carbon Chain Molecules with Conjugated Triple Bonds Part I. Polyacetylenes, H(C#C)nH (n=2-6), cyanopolyacetylenes, H(C#C)nC#N (n=1-5), and dicyanopolyacetylenes, N#C(C#C)nC#N (n=1-4)" Thermochimica Acta 178 (1991) 273-286	10.1016/0040-6031(91)80319-E
1998Kuc	K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998	10.1007/978-3-642-45748-7
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

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	180.000		C2	C3	C4	180.000
C3	C4	H5	180.000

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

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Experimental data for HCCCN (Cyanoacetylene)