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	hartrees
Energy at 0K	-312.667339
Energy at 298.15K
HF Energy	-312.667339
Nuclear repulsion energy	69.065290

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	1219	1219	0.97	9.37	0.40	0.57
2	A₁	422	422	53.61	10.11	0.06	0.12
3	B₂	358	358	3.26	7.32	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.202
O2	0.666	-0.826
O3	-0.666	-0.826

	Na1	O2	O3
Na1		2.1349	2.1349
O2	2.1349		1.3313
O3	2.1349	1.3313

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	71.833		Na1	O3	O2	71.833
O2	Na1	O3	36.334

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

using model chemistry: mPW1PW91/daug-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	0.928
2	O	-0.464
3	O	-0.464

	x	y	z	Total
	0.000	0.000	8.129	8.129
CHELPG
AIM
ESP

<r²>	43.332
(<r²>)^1/2	6.583

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

using model chemistry: mPW1PW91/daug-cc-pVTZ

States and conformations

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