CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	-3.31	kJ mol^-1	webbook
Hfg(0K)		kJ mol^-1	webbook
Entropy (298.15K)		J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)		kJ mol^-1
Heat Capacity (298.15K)	124.22	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
rCN	1.159	0.001	2	6			1962Nug/Man:965-971

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

Atom 1	Atom 2
C1	C2
C1	C3
C1	C4
C1	C5
C2	N6
C3	H7
C3	H10
C3	H11
C4	H8
C4	H12
C4	H13
C5	H9
C5	H14
C5	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	¹A₁	C_3v	True				3.950	NSRDS-NBS10	MW	C_3v	1	1

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Experimental > One molecule all properties

Atom 1	Atom 2
C1	C2
C1	C3
C1	C4
C1	C5
C2	N6
C3	H7
C3	H10
C3	H11
C4	H8
C4	H12
C4	H13
C5	H9
C5	H14
C5	H15

squib	reference	DOI
1962Nug/Man:965-971	LJ Nugent, DE Mann, DR Lide "Microwave Structure Determinations on Tertiary Butyl Acetylene and Tertiary Butyl Cyanide" J. Chem. Phys. 36, 965 (1962)	10.1063/1.1732697
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
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
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	C2
C1	C3
C1	C4
C1	C5
C2	N6
C3	H7
C3	H10
C3	H11
C4	H8
C4	H12
C4	H13
C5	H9
C5	H14
C5	H15

Experimental data for C5H9N (Propanenitrile, 2,2-dimethyl-)

Experimental data for C₅H₉N (Propanenitrile, 2,2-dimethyl-)

Atom 1	Atom 2
C1	C2
C1	C3
C1	C4
C1	C5
C2	N6
C3	H7
C3	H10
C3	H11
C4	H8
C4	H12
C4	H13
C5	H9
C5	H14
C5	H15