CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	33.50	kJ mol^-1	TRC
Hfg(0K)	55.70	kJ mol^-1	TRC
Entropy (298.15K)	327.19	J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	15.97	kJ mol^-1	TRC
Heat Capacity (298.15K)	94.45	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'	2977		2001Dur/Dre:766
2	A'	2895		2001Dur/Dre:766
3	A'	2888		2001Dur/Dre:766
4	A'	2883		2001Dur/Dre:766
5	A'	2263		2001Dur/Dre:766
6	A'	1472		2001Dur/Dre:766
7	A'	1457		2001Dur/Dre:766
8	A'	1438		2001Dur/Dre:766
9	A'	1393		2001Dur/Dre:766
10	A'	1346		2001Dur/Dre:766
11	A'	1334		2001Dur/Dre:766
12	A'	1100		2001Dur/Dre:766
13	A'	1053		2001Dur/Dre:766
14	A'	920		2001Dur/Dre:766
15	A'	842		2001Dur/Dre:766
16	A'	551		2001Dur/Dre:766
17	A'	358		2001Dur/Dre:766
18	A'
19	A"	2986		2001Dur/Dre:766
20	A"	2964		2001Dur/Dre:766
21	A"	2950		2001Dur/Dre:766
22	A"	1469		2001Dur/Dre:766
23	A"	1267		2001Dur/Dre:766
24	A"	1234		2001Dur/Dre:766
25	A"	1083		2001Dur/Dre:766
26	A"	871		2001Dur/Dre:766
27	A"	764		2001Dur/Dre:766
28	A"	370		2001Dur/Dre:766
29	A"
30	A"

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

Atom 1	Atom 2
N1	C2
C2	C3
C3	C4
C3	H6
C3	H7
C4	C5
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	False				4.070	NSRDS-NBS10	DR	C_s	2	3
1	2	¹A	C₁	True

	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
1962Hirota:2918	E Hirota "ROTATIONAL ISOMERISM AND MICROWAVE SPECTROSCOPY .2. MICROWAVE SPECTRUM OF BUTYRONITRILE" J. Chem. Phys. 37(12) 2918, 1962	10.1063/1.1733117
2001Dur/Dre:766	Durig, Drew, Koomer, and Bell. Infrared and Raman spectra, confromational stability, ab initio calculations of structure and vibrational assignment of butyronitrile. Phys. Chem. Chem. Phys. Vol. 3. pgs. 766-775.	10.1039/b007856p
HCP_Polar	TM Miller, Handbook of Chemistry and Physics Online (http://hbcponline.com/faces/documents/10_04/10_04_0001.xhtml)
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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Experimental data for CH3CH2CH2CN (Butanenitrile)

Experimental data for CH₃CH₂CH₂CN (Butanenitrile)