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)	-309.13	20.00	kJ mol-1	Gurvich
Hfg(0K)	-310.00	20.00	kJ mol-1	Gurvich
Entropy (298.15K)	230.13		J K-1 mol-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	10.77		kJ mol-1	Gurvich
Heat Capacity (298.15K)	43.28		J K-1 mol-1	Gurvich

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	Σu	1278	VEEL5
2	Σg	1056	VEEL5
3	Πu	448	VEEL5

vibrational zero-point energy: 1615.5 cm^-1
Calculated vibrational frequencies for BO₂^- (Boron dioxide anion).

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

A	B	C	reference	comment
	0.32920		1966Herzberg

Calculated rotational constants for BO₂^- (Boron dioxide anion).

Product of moments of inertia
51.20787	amu Å2		8.5034E-39	gm cm2

Geometric Data

Point Group D_∞h

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
rBO	1.265		1	2			1966Herzberg
aOBO	180		2	1	3		1966Herzberg

Cartesians

Atom	x (Å)	y (Å)	z (Å)
B1	0.0000	0.0000	0.0000
O2	0.0000	0.0000	1.2650
O3	0.0000	0.0000	-1.2650

Atom - Atom Distances
Distances in Å

	B1	O2	O3
B1		1.2650	1.2650
O2	1.2650		2.5300
O3	1.2650	2.5300

Calculated geometries for BO₂^- (Boron dioxide anion).

Experimental Bond Angles (degrees) from cartesians

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	B1	O3	180.000

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

Bond Type	Count
B-O	2

Connectivity

Atom 1	Atom 2
B1	O2
B1	O3

Electronic energy levels (cm^-1)

Energy (cm-1)	Degeneracy	reference	description
0	2	1966Herzberg	2A'
150.1	2	Gurvich
18291.5	4	1966Herzberg

Ionization Energies (eV)

Ionization Energy	I.E. unc.	vertical I.E.	v.I.E. unc.	Electron Affinity	E.A. unc.	reference
14.000	1.000			4.320	0.190	webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment
For a molecule with D_∞h symmetry there is no dipole.
Electric quadrupole moment
Calculated electric quadrupole moments for BO₂^- (Boron dioxide 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
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
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)

Got a better number? Please email us at cccbdb@nist.gov