CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	24.10	kJ mol^-1	TRC
Hfg(0K)	43.70	kJ mol^-1	TRC
Entropy (298.15K)	314.66	J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	18.61	kJ mol^-1	TRC
Heat Capacity (298.15K)	99.69	J K^-1 mol^-1	TRC

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCH	1.092		4	7			1987Kuchitsu(II/15)	!assumed, methyl C's
rCH	1.091		3	6			1987Kuchitsu(II/15)	!assumed, C with CH
rCN	1.159		1	2			1987Kuchitsu(II/15)	!assumed
rCC	1.481		2	3			1987Kuchitsu(II/15)
rCC	1.522		3	4			1987Kuchitsu(II/15)	!assumed, to methyl C's
aCCC	113		4	3	5		1987Kuchitsu(II/15)	!assumed, methyl to methyl
dCCCN	52.5		2	3	4	5	1987Kuchitsu(II/15)	!methyl plane and C#N bond

Bond Type	Count
H-C	7
C-C	3
C#N	1

Atom 1	Atom 2
N1	C2
C2	C3
C3	C4
C3	C5
C3	H6
C4	H7
C4	H8
C4	H9
C5	H10
C5	H11
C5	H12

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							C_s	2	3

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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squib	reference	DOI
1987Kuchitsu(II/15)	Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987.
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
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 CH3CH(CH3)CN (Propanenitrile, 2-methyl-)

Experimental data for CH₃CH(CH₃)CN (Propanenitrile, 2-methyl-)