CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-170.70	1.50	kJ mol^-1	webbook
Hfg(0K)	-160.20	1.50	kJ mol^-1	webbook
Entropy (298.15K)	263.95		J K^-1 mol^-1	webbook
Integrated Heat Capacity (0 to 298.15K)	12.73		kJ mol^-1	2005Rus/Bog:573
Heat Capacity (298.15K)	55.32		J K^-1 mol^-1	webbook
Barrier to Internal Rotation	4.9		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'	3014		1971HOL/GUN:2027
2	A'	2923		1971HOL/GUN:2027
3	A'	2716		1971HOL/GUN:2027
4	A'	1743		1971HOL/GUN:2027
5	A'	1433		1971HOL/GUN:2027
6	A'	1395		1971HOL/GUN:2027
7	A'	1352		1971HOL/GUN:2027
8	A'	1114		1971HOL/GUN:2027
9	A'	867		1971HOL/GUN:2027
10	A'	509		1971HOL/GUN:2027
11	A"	2964		1971HOL/GUN:2027
12	A"	1431		1971HOL/GUN:2027
13	A"	1102		1971HOL/GUN:2027
14	A"	764		1971HOL/GUN:2027
15	A"	150		1971HOL/GUN:2027

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.501		1	2			1971HOL/GUN:2027
rCO	1.216		1	3			1971HOL/GUN:2027
rCH	1.086		2	5			1971HOL/GUN:2027	in CH3 group
rCH	1.114		1	4			1971HOL/GUN:2027	in CHO group
aCCO	123.9		2	1	3		1971HOL/GUN:2027
aHCH	108.3		5	2	6		1971HOL/GUN:2027
aHCC	117.5		2	1	4		1971HOL/GUN:2027

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

Atom 1	Atom 2
C1	C2
C1	O3
C1	H4
C2	H5
C2	H6
C2	H7

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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	2.537	1.062		2.750	1978Tur/Cox:533-559	MW x=a, y=b μ₀ ± 0.006 D	C_s	2	3

squib	reference	DOI
1966Herzberg	Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966
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
1971HOL/GUN:2027	H. Hollenstien, Hs. H. Gunthard, "Solid State and gas infrared spectra and normal coordinate analysis of 5 isotopic species of acetaldehyde" Spec. Acta 27A, 2027 (1971)	10.1016/0584-8539(71)80102-2
1978Tur/Cox:533-559	PH Turner, AP Cox "Microwave spectrum, structure, dipole moment and centrifugal distortion of nitrosomethane. Dipole moment of acetaldehyde" J. Chem. Soc., Faraday Trans. 2, 1978,74, 533-559	10.1039/F29787400533
1997Oln/Can:59	TN Olney, NM Cann, G Cooper, CE Brion, Absolute scale determination for photoabsorption spectra and the calculation of molecular properties using dipole sum-rules, Chem. Phys. 223 (1997) 59-98	10.1016/S0301-0104(97)00145-6
2005Rus/Bog:573	B Ruscic, JE Boggs, A Burcat, AG Csaszar, J Demaison, R Janoschek, JML Martin, ML Morton, MJ Rossi, JF Stanton, PG Szalay, PR Westmoreland, F Zabel, T Berces "IUPAC Critical Evaluation of Thermochemical Properties of Selected Radicals. Part I" J. Phys. Chem. Ref. Data, Vol. 34, No. 2, 2005, 573	10.1063/1.1724828
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for CH3CHO (Acetaldehyde)

Experimental data for CH₃CHO (Acetaldehyde)