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	hartrees
Energy at 0K	-311.503968
Energy at 298.15K
HF Energy	-311.503968
Nuclear repulsion energy	70.162928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1437	1437	0.15
2	A₁	443	443	66.26
3	B₂	321	321	22.87

Atom	y (Å)	z (Å)
Na1	0.000	1.199
O2	0.644	-0.825
O3	-0.644	-0.825

	Na1	O2	O3
Na1		2.1237	2.1237
O2	2.1237		1.2873
O3	2.1237	1.2873

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	72.357		Na1	O3	O2	72.357
O2	Na1	O3	35.286

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

using model chemistry: ROHF/aug-cc-pVDZ

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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Number	Element	Mulliken
1	Na	0.874
2	O	-0.437
3	O	-0.437

	x	y	z	Total
	0.000	0.000	8.493	8.493
CHELPG
AIM
ESP

<r²>	42.554
(<r²>)^1/2	6.523

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

using model chemistry: ROHF/aug-cc-pVDZ

States and conformations

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