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	hartrees
Energy at 0K	-312.340875
Energy at 298.15K
HF Energy	-312.340875
Nuclear repulsion energy	66.572486

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	970	957	0.27	307.07	0.35	0.51
2	A₁	414	409	26.11	137.67	0.17	0.29
3	B₂	341	336	0.03	128.74	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.209
O2	0.720	-0.831
O3	-0.720	-0.831

	Na1	O2	O3
Na1		2.1629	2.1629
O2	2.1629		1.4404
O3	2.1629	1.4404

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	70.550		Na1	O3	O2	70.550
O2	Na1	O3	38.899

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

using model chemistry: PBEPBE/6-31G

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	0.677
2	O	-0.338
3	O	-0.338

	x	y	z	Total
	0.000	0.000	7.870	7.870
CHELPG
AIM
ESP

<r²>	45.074
(<r²>)^1/2	6.714

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

using model chemistry: PBEPBE/6-31G

States and conformations

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