CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	-186.00	kJ mol^-1	TRC
Hfg(0K)	-170.60	kJ mol^-1	TRC
Entropy (298.15K)	304.51	J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	17.50	kJ mol^-1	TRC
Heat Capacity (298.15K)	80.73	J K^-1 mol^-1	webbook
Barrier to Internal Rotation	14.5	kJ mol^-1	1988Ran/Har:1199

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'	2981		1998Gui/Dre:123
2	A'	2904		1998Gui/Dre:123
3	A'	2895		1998Gui/Dre:123
4	A'	2809		1998Gui/Dre:123
5	A'	1743		1998Gui/Dre:123
6	A'	1460		1998Gui/Dre:123
7	A'	1416		1998Gui/Dre:123
8	A'	1390		1998Gui/Dre:123
9	A'	1376		1998Gui/Dre:123
10	A'	1335		1998Gui/Dre:123
11	A'	1093		1998Gui/Dre:123
12	A'	993		1998Gui/Dre:123
13	A'	848		1998Gui/Dre:123
14	A'	668		1998Gui/Dre:123
15	A'	271		1998Gui/Dre:123
16	A"	2992		1998Gui/Dre:123
17	A"	2942		1998Gui/Dre:123
18	A"	1451		1998Gui/Dre:123
19	A"	1250		1998Gui/Dre:123
20	A"	1118		1998Gui/Dre:123
21	A"	892		1998Gui/Dre:123
22	A"	660		1998Gui/Dre:123
23	A"	220		1998Gui/Dre:123
24	A"	135		1998Gui/Dre:123

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.523		1	2			1992Kuchitsu(II/21)	CH3-CH2
rCH	1.103		1	6			1992Kuchitsu(II/21)	out of plane, end C
rCH	1.096		1	5			1992Kuchitsu(II/21)	in plane, end C
rCH	1.105		2	8			1992Kuchitsu(II/21)	middle C
rCC	1.509		2	3			1992Kuchitsu(II/21)	C with =O
rCO	1.210		3	4			1992Kuchitsu(II/21)
rCH	1.115		3	10			1992Kuchitsu(II/21)	C with =O
aHCH	108.7		5	1	6		1992Kuchitsu(II/21)	in to out
aHCC	110.3		2	1	6		1992Kuchitsu(II/21)	to end CH3
aHCH	107		6	1	7		1992Kuchitsu(II/21)	out to out
aHCC	111.9		3	2	8		1992Kuchitsu(II/21)
aCCC	113.8		1	2	3		1992Kuchitsu(II/21)
aHCH	105		8	2	9		1992Kuchitsu(II/21)
aCCO	124.4		2	3	4		1992Kuchitsu(II/21)
aHCC	115.1		2	3	10		1992Kuchitsu(II/21)	to C with =O
aHCO	120.5		4	3	10		1992Kuchitsu(II/21)	from symmetry
aHCC	111.7		2	1	5		1992Kuchitsu(II/21)	from symmetry
aHCC	106.8		1	2	8			by symmetry

Bond Type	Count
H-C	6
C-C	2
C=O	1

Atom 1	Atom 2
C1	C2
C1	H5
C1	H6
C1	H7
C2	C3
C2	H8
C2	H9
C3	O4
C3	H10

	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

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	1.710	1.850		2.520	1964But/Wil:1671-1678	MW 2.52±0.04 D	C_s	2	3

squib	reference	DOI
1964But/Wil:1671-1678	SS Butcher, EB Wilson Jr. "Microwave Spectrum of Propionaldehyde" J. Chem. Phys. 40, 1671 (1964)	10.1063/1.1725377
1988Ran/Har:1199	J Randell JA Hardy, AP Cox, "The microwave spectrum and potential function of propanal" J. Chem. Soc. Farad. Trans. 2 1988, 84(8), 1199-1212	10.1039/f29888401199
1992Kuchitsu(II/21)	Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 21: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1992.
1998Gui/Dre:123	Guirgis, Drew, Gounev, and Durig. Conformational Stability and Vibrational Assignment of Propanal. Spectrochimica Acta Part A. Vol. 54. pgs. 123-143.	10.1016/S1386-1425(97)00200-X
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 CH3CH2CHO (Propanal)

Experimental data for CH₃CH₂CHO (Propanal)