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	hartrees
Energy at 0K	-312.444835
Energy at 298.15K
HF Energy	-312.444835
Nuclear repulsion energy	67.666745

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	1076	1064	8.42	1514.52	0.26	0.42
2	A₁	399	395	35.19	254.31	0.20	0.33
3	B₂	334	330	0.13	414.63	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.220
O2	0.684	-0.839
O3	-0.684	-0.839

	Na1	O2	O3
Na1		2.1696	2.1696
O2	2.1696		1.3690
O3	2.1696	1.3690

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	71.609		Na1	O3	O2	71.609
O2	Na1	O3	36.782

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

using model chemistry: PBEPBEultrafine/TZVP

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	0.815
2	O	-0.407
3	O	-0.407

	x	y	z	Total
	0.000	0.000	8.253	8.253
CHELPG
AIM
ESP

<r²>	44.856
(<r²>)^1/2	6.697

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

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

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