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	hartrees
Energy at 0K	-312.458851
Energy at 298.15K
HF Energy	-312.458851
Nuclear repulsion energy	68.002707

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	1093	1080	3.56	373.26	0.16	0.27
2	A₁	407	402	44.01	73.15	0.10	0.18
3	B₂	341	337	2.01	93.90	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.213
O2	0.682	-0.834
O3	-0.682	-0.834

	Na1	O2	O3
Na1		2.1573	2.1573
O2	2.1573		1.3640
O3	2.1573	1.3640

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	71.571		Na1	O3	O2	71.571
O2	Na1	O3	36.858

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	0.834
2	O	-0.417
3	O	-0.417

	x	y	z	Total
	0.000	0.000	7.950	7.950
CHELPG
AIM
ESP

<r²>	44.422
(<r²>)^1/2	6.665

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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