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	hartrees
Energy at 0K	-310.826308
Energy at 298.15K
HF Energy	-310.826308
Nuclear repulsion energy	67.700169

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	1125	1090	0.44	39.26	0.65	0.79
2	A₁	431	418	23.28	53.04	0.12	0.22
3	B₂	373	362	0.03	41.25	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.173
O2	0.721	-0.807
O3	-0.721	-0.807

	Na1	O2	O3
Na1		2.1068	2.1068
O2	2.1068		1.4416
O3	2.1068	1.4416

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	69.993		Na1	O3	O2	69.993
O2	Na1	O3	40.014

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

using model chemistry: TPSSh/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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Number	Element	Mulliken
1	Na	0.595
2	O	-0.298
3	O	-0.298

	x	y	z	Total
	0.000	0.000	7.399	7.399
CHELPG
AIM
ESP

<r²>	43.547
(<r²>)^1/2	6.599

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

using model chemistry: TPSSh/3-21G

States and conformations

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