CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	-84.00	kJ mol^-1	TRC
Hfg(0K)	-74.00	kJ mol^-1	TRC
Entropy (298.15K)	281.12	J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	14.48	kJ mol^-1	TRC
Heat Capacity (298.15K)	71.28	J K^-1 mol^-1	webbook

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'	3103		webbook
2	A'	3028
3	A'	3000
4	A'	2800
5	A'	1724
6	A'	1625
7	A'	1420
8	A'	1360
9	A'	1275
10	A'	1158
11	A'	912
12	A'	564
13	A'	327
14	A"	993
15	A"	980
16	A"	959
17	A"	593
18	A"	157

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.468	0.003	1	2			1984Blo/Gra:7427-7431
rCC	1.341	0.004	2	3			1984Blo/Gra:7427-7431
rCO	1.215	0.002	1	4			1984Blo/Gra:7427-7431
rCH	1.113	0.003	1	5			1984Blo/Gra:7427-7431
rCH	1.084	0.004	2	6			1984Blo/Gra:7427-7431
rCH	1.089	0.007	3	8			1984Blo/Gra:7427-7431
rCH	1.081	0.003	3	7			1984Blo/Gra:7427-7431
aCCC	120.3	0.3	1	2	3		1984Blo/Gra:7427-7431
aCCO	123.9	0.3	2	1	4		1984Blo/Gra:7427-7431
aHCC	114.7	0.2	2	1	5		1984Blo/Gra:7427-7431
aHCC	122.4	0.5	3	2	6		1984Blo/Gra:7427-7431
aHCC	122.2	0.6	2	3	7		1984Blo/Gra:7427-7431
aHCC	119.8	0.3	2	3	8		1984Blo/Gra:7427-7431
aHCO	121.3	0.3	4	1	5		1984Blo/Gra:7427-7431
aHCC	117.3	0.4	1	2	6		1984Blo/Gra:7427-7431
aHCH	118	0.3	7	3	8		1984Blo/Gra:7427-7431
dCCCO	180		3	2	1	4	1984Blo/Gra:7427-7431

Atom	x (Å)	y (Å)
C1	-0.1496	-0.7423
C2	0.0000	0.7200
C3	1.2291	1.2662
O4	-1.2313	-1.3044
H5	0.8007	-1.3120
H6	-0.9066	1.3142
H7	1.3716	2.3428
H8	2.1072	0.6273

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4700	2.4362	1.2190	1.1080	2.1915	3.4398	2.6399
C2	1.4700		1.3450	2.3695	2.1841	1.0840	2.1248	2.1093
C3	2.4362	1.3450		3.5583	2.6136	2.1363	1.0860	1.0860
O4	1.2190	2.3695	3.5583		2.0320	2.6387	4.4808	3.8571
H5	1.1080	2.1841	2.6136	2.0320		3.1325	3.6992	2.3383
H6	2.1915	1.0840	2.1363	2.6387	3.1325		2.4997	3.0912
H7	3.4398	2.1248	1.0860	4.4808	3.6992	2.4997		1.8666
H8	2.6399	2.1093	1.0860	3.8571	2.3383	3.0912	1.8666

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.800	C1	C2	H6	117.400
C2	C1	O4	123.300	C2	C1	H5	115.100
C2	C3	H7	121.500	C2	C3	H8	120.000
C3	C2	H6	122.800	O4	C1	H5	121.600
H7	C3	H8	118.500

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^'	CS trans	True	3.052	0.630	0.000	3.117	1984Blo/Gra:7427-7431	MW μ₀ +-0.004	C_s	2	3
1	2	¹A^'	CS cis	False	2.010	1.573	0.000	2.552	1982Blo/Bau:55-58	MW μ₀

squib	reference	DOI
1966Che/Cos:104	EA Cherniak, CC Costain, "Microwave Spectrum and Molecular Structure of trans-Acrolein" J. Chem. Phys. 45, 104, 1966	10.1063/1.1727291
1971Fly/Ben:225	WH Flygare, RC Benson "The molecular Zeeman effect in diamagnetic molecules and the determination of molecular magnetic moments (g values), magnetic susceptibilities, and molecular quadrupole moments" Mol. Phys. 1971, 20 (2), 225-250	10.1080/00268977100100221
1982Blo/Bau:55-58	CE Blom, A Bauder "MICROWAVE SPECTRUM, ROTATIONAL CONSTANTS AND DIPOLE MOMENT OF S-CIS ACROLElN"
1984Blo/Gra:7427-7431	CE Blom, G Grassi, A Bauder "Molecular Structure of s-cis- and s-trans-Acrolein Determined by Microwave Spectroscopy" J. Am. Chem. Soc. 1984, 106, 24, 7427-7431	10.1021/ja00336a022
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

Bond Type	Count
C-C	1
C=C	1
C=O	1
H-C	4

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Experimental data for CH2CHCHO (Acrolein)

Experimental data for CH₂CHCHO (Acrolein)