CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-47.70	1.60	kJ mol^-1	2005Rus/Bog:573
Hfg(0K)	-44.51	1.60	kJ mol^-1	2005Rus/Bog:573
Entropy (298.15K)	241.88		J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	11.80		kJ mol^-1	2005Rus/Bog:573
Heat Capacity (298.15K)	51.75		J K^-1 mol^-1	TRC

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	A₁	3070		1966Herzberg					CH₂ s-stretch
2	A₁	2152		1966Herzberg					C=O str
3	A₁	1388		1966Herzberg					CH₂ scissors
4	A₁	1118		1966Herzberg					C=C str
5	B₁	588		1966Herzberg					CCO out-of-plane bend
6	B₁	528		1966Herzberg					CH₂ wag
7	B₂	3166		1966Herzberg					CH₂ a-stretch
8	B₂	977		1966Herzberg					CH₂ rock
9	B₂	433		1966Herzberg					CCO in-plane bend

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCO	1.162		2	3			1998Kuc	rs structure
rCC	1.314		1	2			1998Kuc
rCH	1.083		1	4			1998Kuc	rs structure
aHCH	122.56		4	1	5		1998Kuc
aHCC	118.72		2	1	4		1998Kuc	by symmetry

Atom	y (Å)	z (Å)
C1	0.0000	0.0000
C2	0.0000	1.3150
O3	0.0000	2.4750
H4	0.9451	-0.5206
H5	-0.9451	-0.5206

	C1	C2	O3	H4	H5
C1		1.3150	2.4750	1.0790	1.0790
C2	1.3150		1.1600	2.0646	2.0646
O3	2.4750	1.1600		3.1412	3.1412
H4	1.0790	2.0646	3.1412		1.8902
H5	1.0790	2.0646	3.1412	1.8902

	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	¹A₁	C_2v	True				1.420	NSRDS-NBS10	MW	C_2v	1	2

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
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
1998Kuc	K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998	10.1007/978-3-642-45748-7
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
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

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	118.850
C2	C1	H5	118.850		H4	C1	H5	122.300

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

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Experimental data for CH2CO+ (Ketene cation)

Experimental data for CH₂CO⁺ (Ketene cation)