CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	180.60	kJ mol^-1	TRC
Hfg(0K)	187.20	kJ mol^-1	TRC
Entropy (298.15K)		J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)		kJ mol^-1
Heat Capacity (298.15K)	63.94	J K^-1 mol^-1	TRC

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	A'	3125		1995Mot/Mes:80
2	A'	3078		1995Mot/Mes:80
3	A'	3042		1995Mot/Mes:80
4	A'	2239		1995Mot/Mes:80
5	A'	1615		1995Mot/Mes:80
6	A'	1416		1995Mot/Mes:80
7	A'	1282		1995Mot/Mes:80
8	A'	1096		1995Mot/Mes:80
9	A'	869		1995Mot/Mes:80
10	A'	570		1995Mot/Mes:80
11	A'	242		1995Mot/Mes:80
12	A"	972		1995Mot/Mes:80
13	A"	954		1995Mot/Mes:80
14	A"	683		1995Mot/Mes:80
15	A"	362		1995Mot/Mes:80

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCN	1.164		1	2			1976Hellwege(II/7)
rCC	1.426		1	3			1976Hellwege(II/7)
rCC	1.339		3	5			1976Hellwege(II/7)
rCH	1.086		3	4			1976Hellwege(II/7)
aCCC	122.6		1	3	5		1976Hellwege(II/7)
aHCC	121.7		4	3	5		1976Hellwege(II/7)

Bond Type	Count
H-C	3
C=C	1
C-C	1
C#N	1

Atom 1	Atom 2
C1	N2
C1	C3
C3	H4
C3	C5
C5	H6
C5	H7

	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	¹A^'	C_s	True	3.821	0.687		3.882	2011Kra/Zbi:83-87	x=a, y=b MB	C_s	2	3

squib	reference	DOI
1954Wil/Gol:516	Wilcox, W.S.; Goldstien, J.H. "The Microwave Spectrum of Vinyl Cyanide." Journal of Chemical Physics. 22, 516-518 (1954)	10.1063/1.1740098
1976Hellwege(II/7)	Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.
1995Mot/Mes:80	Motte-Tollet, Messina, and Hubin-Franskin. Electronic and Vibrational Excitation of Acrylonitrile By Low and Intermediate Energy Electrons. J. Chem. Phys. Vol.103, #1, pgs. 80-89.	10.1063/1.469625
2011Kra/Zbi:83-87	A Krasnicki, Z Kisiel "Electric dipole moments of acrylonitrile and of propionitrile measured in supersonic expansion" J. Mol. Spect. 270, 83-87, 2011	10.1016/j.jms.2011.08.006
TRC	Frenkel, M; Marsh, K.N.; Wilhoit, R.C.; Kabo, G.J.; Roganov, G.N.,Thermodynamics of Organic Compounds in the Gas State,Thermodynamics Research Center, College Station, TX, 1994
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for C3H3N (acrylonitrile)

Experimental data for C₃H₃N (acrylonitrile)