CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-215.77	1.55	kJ mol^-1	webbook
Hfg(0K)		1.55	kJ mol^-1	webbook
Entropy (298.15K)			J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-1

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'	2974		1991Dur/Gui:49
2	A'	2953		1991Dur/Gui:49
3	A'	2940		1991Dur/Gui:49
4	A'	2876		1991Dur/Gui:49
5	A'	2757		1991Dur/Gui:49
6	A'	1752		1991Dur/Gui:49
7	A'	1474		1991Dur/Gui:49
8	A'	1449		1991Dur/Gui:49
9	A'	1399		1991Dur/Gui:49
10	A'	1381		1991Dur/Gui:49
11	A'	1329		1991Dur/Gui:49
12	A'	1182		1991Dur/Gui:49
13	A'	1138		1991Dur/Gui:49
14	A'	922		1991Dur/Gui:49
15	A'	800		1991Dur/Gui:49
16	A'	632		1991Dur/Gui:49
17	A'	395		1991Dur/Gui:49
18	A'	272		1991Dur/Gui:49
19	A'	212		1991Dur/Gui:49
20	A"	2990		1991Dur/Gui:49
21	A"	2982		1991Dur/Gui:49
22	A"	2885		1991Dur/Gui:49
23	A"	1467		1991Dur/Gui:49
24	A"	1452		1991Dur/Gui:49
25	A"	1437		1991Dur/Gui:49
26	A"	1290		1991Dur/Gui:49
27	A"	1109		1991Dur/Gui:49
28	A"	965		1991Dur/Gui:49
29	A"	942		1991Dur/Gui:49
30	A"	933		1991Dur/Gui:49
31	A"	351		1991Dur/Gui:49
32	A"	227		1991Dur/Gui:49
33	A"	75		1991Dur/Gui:49

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCH	1.127		1	8			1976Hellwege(II/7)
rCC	1.528		7	10			1976Hellwege(II/7)	average
rCO	1.206		11	13			1976Hellwege(II/7)
aCCO	123.3		10	11	13		1976Hellwege(II/7)
aHCC	110.8		1	8	10		1976Hellwege(II/7)	average

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

Atom 1	Atom 2
H1	C8
H2	C7
H3	C7
H4	C8
H5	C8
H6	C7
C7	C10
C8	C10
H9	C10
C10	C11
C11	H12
C11	O13

	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							C_s	2	3

squib	reference	DOI
1976Hellwege(II/7)	Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.
1991Dur/Gui:49	Durig, Guirgis, Brewer, and Little. Vibrational spectra and structure, ab initio calculations, and conformational stability of 2-methylpropanal. J. Mol. Struct. Vol. 248. pgs. 49-77.	10.1016/0022-2860(91)85003-L
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for CHOCH(CH3)CH3 (Propanal, 2-methyl-)

Experimental data for CHOCH(CH₃)CH₃ (Propanal, 2-methyl-)