CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	-206.06	kJ mol^-1	TRC
Hfg(0K)	-185.66	kJ mol^-1	TRC
Entropy (298.15K)	343.76	J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	22.05	kJ mol^-1	TRC
Heat Capacity (298.15K)	103.37	J K^-1 mol^-1	TRC

Bond Type	Count
H-C	8
C-C	3
C=O	1

Atom 1	Atom 2
C1	H2
C1	H3
C1	H4
C1	C5
C5	H6
C5	H7
C5	C8
C8	H9
C8	H10
C8	C11
C11	H12
C11	O13

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				2.720	NSRDS-NBS10	DR	C_s	2	3

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^'	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
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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Experimental data for CHOCH2CH2CH3 (Butanal)

Experimental data for CHOCH₂CH₂CH₃ (Butanal)