Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)

Property	Value	Uncertainty	units	Reference	Comment
Hfg(298.15K)	141.80	2.00	kJ mol-1	Gurvich	see JCP 111(14), 6350, 1999
Hfg(0K)	144.45	2.00	kJ mol-1	Gurvich	see JCP 111(14), 6350, 1999
Entropy (298.15K)	239.01		J K-1 mol-1	Gurvich	see JCP 111(14), 6350, 1999
Integrated Heat Capacity (0 to 298.15K)	10.37		kJ mol-1	Gurvich	see JCP 111(14), 6350, 1999
Heat Capacity (298.15K)	39.37		J K-1 mol-1	Gurvich	see JCP 111(14), 6350, 1999

Information can also be found for this species in the NIST Chemistry Webbook

Vibrational levels (cm^-1)

Mode Number	Symmetry	Frequency (cm-1)	Frequency Reference	Intensity (km mol-1)	Int. unc.	Intensity Reference	Comment
1	A1	1110	1966Herzberg	1.0	0.2	1985Adl/Lan:255
2	A1	705	1966Herzberg	3.9	0.4	1985Adl/Lan:255
3	B2	1042	VEEL5	84.1	4.3	1985Adl/Lan:255

vibrational zero-point energy: 1428.5 cm^-1
Calculated vibrational frequencies for O₃^- (Ozone anion).

Rotational Constants (cm^-1)
See section I.F.4 to change rotational constant units

A	B	C	reference	comment
3.55348	0.44525	0.39479	1966Herzberg

Calculated rotational constants for O₃^- (Ozone anion).

Product of moments of inertia
7669.475	amu3Å6		3.51183117268652E-116	gm3 cm6

Geometric Data

Point Group C_2v

Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees

Description	Value	unc.	Connectivity				Reference	Comment
			Atom 1	Atom 2	Atom 3	Atom 4
rOO	1.278		1	2			1966Herzberg
aOOO	116.8		2	1	3		1966Herzberg

Cartesians

Atom	x (Å)	y (Å)	z (Å)
O1	0.0000	0.0000	0.0000
O2	0.0000	1.0885	0.6697
O3	0.0000	-1.0885	0.6697

Atom - Atom Distances
Distances in Å

	O1	O2	O3
O1		1.2780	1.2780
O2	1.2780		2.1770
O3	1.2780	2.1770

Calculated geometries for O₃^- (Ozone anion).

Experimental Bond Angles (degrees) from cartesians

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	O3	116.800

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond

Bond Type	Count
O=O	2

Connectivity

Atom 1	Atom 2
O1	O2
O1	O3

Electronic energy levels (cm^-1)

Energy (cm-1)	Degeneracy	reference	description
0	1		1A1
10000	1	1966Herzberg

Ionization Energies (eV)

Ionization Energy	I.E. unc.	vertical I.E.	v.I.E. unc.	Electron Affinity	E.A. unc.	reference
12.530	0.080	12.730		2.103	0.004	webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment

Dipole (Debye)	Reference	comment
0.530	NSRDS-NBS10

Calculated electric dipole moments for O₃^- (Ozone anion).
Electric quadrupole moment

Quadrupole (D Å)			Reference	comment
xx	yy	zz
9.200	-17.100	7.900	1974Hel/Hel(II/6)	aa=-17.1+-5.2 bb=9.2+-E28 cc=7.9+-7.9

Calculated electric quadrupole moments for O₃^- (Ozone anion).

References
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squib	reference	DOI
1966Herzberg	Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966
1974Hel/Hel(II/6)	Hellwege, KH and AM Hellwege (eds.). Landolt-Bornstein: Group II: Volume 6 Molecular Constants from Microwave, Molecular Beam, and Electron Spin Resonance Spectroscopy Springer-Verlag. Berlin. 1974.
1985Adl/Lan:255	SM Adler-Golden, SR Langhoff, CW Bauschlicher Jr., GD Carney "Theoretical calculation of ozone vibrational infrared intensities" J. Chem. Phys. 83(1), 255, 1985	10.1063/1.449818
Gurvich	Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989	10.1351/pac198961061027
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
VEEL5	M.E. Jacox, Vibrational and Electronic Energy Levels of Polyatomic Transient Molecules, J. Phys. Chem.Ref. Data, Monograph 3 (1994) (updated data in NIST Chemistry Webbook - http://webbook.nist.gov/chemistry/
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)

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