CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference	Comment
Hfg(298.15K)	2.44	1.44	kJ mol^-1	webbook	0k from TRC
Hfg(0K)	28.80	1.44	kJ mol^-1	webbook	0k from TRC
Entropy (298.15K)			J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-1
Heat Capacity (298.15K)	121.80		J K^-1 mol^-1	TRC

Bond Type	Count
H-C	9
C-C	4
C#N	1

Atom 1	Atom 2
C1	N2
C1	C14
C3	H4
C3	H5
C3	H6
C3	C14
C7	H8
C7	H9
C7	H10
C7	C11
C11	H12
C11	H13
C11	C14
C14	H15

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	C₁	True							C₁	3	5

State	Config	State description	Conf description	Exp. min.	Quadrupole (D Å)			Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	xx	yy	zz	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A	C₁	True						C₁	3	5

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Atom 1	Atom 2
C1	N2
C1	C14
C3	H4
C3	H5
C3	H6
C3	C14
C7	H8
C7	H9
C7	H10
C7	C11
C11	H12
C11	H13
C11	C14
C14	H15

squib	reference	DOI
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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Atom 1	Atom 2
C1	N2
C1	C14
C3	H4
C3	H5
C3	H6
C3	C14
C7	H8
C7	H9
C7	H10
C7	C11
C11	H12
C11	H13
C11	C14
C14	H15

Experimental data for C5H9N (Butanenitrile, 2-methyl-)

Experimental data for C₅H₉N (Butanenitrile, 2-methyl-)

Atom 1	Atom 2
C1	N2
C1	C14
C3	H4
C3	H5
C3	H6
C3	C14
C7	H8
C7	H9
C7	H10
C7	C11
C11	H12
C11	H13
C11	C14
C14	H15