CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-393.51	0.13	kJ mol^-1	CODATA
Hfg(0K)	-393.14	0.13	kJ mol^-1	CODATA
Entropy (298.15K)	213.79	0.01	J K^-1 mol^-1	CODATA
Integrated Heat Capacity (0 to 298.15K)	9.36	0.00	kJ mol^-1	CODATA
Heat Capacity (298.15K)	37.13		J K^-1 mol^-1	Gurvich

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	Σ_g	1333	1351	1945Herzberg				unperturbed value	CO₂ s-stretch
2	Σ_u	2349	2396	1945Herzberg	665.0		1969Dav/Orv:163		CO₂ a-stretch
3	Π_u	667	672	1945Herzberg	54.2		1982vibint		bend

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCO	1.162		1	2			1966Herzberg
aOCO	180		2	1	3		1966Herzberg

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	0.0000
O2	0.0000	0.0000	1.1621
O3	0.0000	0.0000	-1.1621

	C1	O2	O3
C1		1.1621	1.1621
O2	1.1621		2.3242
O3	1.1621	2.3242

	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
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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	¹Σ_g	D_∞h	True				0.000	NSRDS-NBS10		D_∞h	0	1

squib	reference	DOI
1945Herzberg	G Herzberg" Molecular Spectra and Molecular Structure II. Infrared and Raman Spectra of polyatomic molecules" 1945 Van Nostrand.
1966Herzberg	Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966
1969Dav/Orv:163	PR Davies, WJ Orville-Thomas "Infrared Band Intensities and Bond polaritites Part1. Bond Moment constants in CO2, OCS, CS2, CSe2, and SCSe" J. Mol. Struct. 4 (1969) 163	10.1016/0022-2860(69)80052-9
1982vibint	"Vibrational Intensities in Infrared and Raman Spectroscopy" WB Person, G Zerbi, ed. Elsevier, Amsterdam, 1982
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
1998Gra/Imr:49	C Graham, DA Imrie, RE Raab "Measurement of the electric quadrupole moments of CO2, CO, N2, Cl2 and BF3" Mol. Phys. 93(1), 1998, 49-56	10.1080/002689798169429
CODATA	Cox, J.D.; Wagman, D.D.; Medvedev, V.A.CODATA Key Values for Thermodynamics. Hemisphere, New York, 1989	10.1002/bbpc.19900940121
Gurvich	Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989
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
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for CO2 (Carbon dioxide)

Experimental data for CO₂ (Carbon dioxide)