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	hartrees
Energy at 0K	-310.726105
Energy at 298.15K
HF Energy	-310.726105
Nuclear repulsion energy	67.234777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	1068	1068	1.69	75.17	0.56	0.72
2	A₁	415	415	27.59	70.95	0.13	0.23
3	B₂	359	359	0.27	78.85	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.182
O2	0.725	-0.812
O3	-0.725	-0.812

	Na1	O2	O3
Na1		2.1221	2.1221
O2	2.1221		1.4506
O3	2.1221	1.4506

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	70.014		Na1	O3	O2	70.014
O2	Na1	O3	39.972

All results from a given calculation for NaO₂ (Sodium superoxide)

using model chemistry: B97D3/3-21G*

States and conformations

	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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Number	Element	Mulliken
1	Na	0.497
2	O	-0.249
3	O	-0.249

	x	y	z	Total
	0.000	0.000	7.152	7.152
CHELPG
AIM
ESP

<r²>	43.916
(<r²>)^1/2	6.627

All results from a given calculation for NaO2 (Sodium superoxide)

using model chemistry: B97D3/3-21G*

States and conformations

All results from a given calculation for NaO₂ (Sodium superoxide)