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	hartrees
Energy at 0K	-311.515506
Energy at 298.15K
HF Energy	-311.515506
Nuclear repulsion energy	69.967518

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	1407	1281	0.04	611.41	0.30	0.47
2	A₁	441	402	65.86	1.40	0.08	0.15
3	B₂	358	326	0.01	9.71	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.200
O2	0.647	-0.825
O3	-0.647	-0.825

	Na1	O2	O3
Na1		2.1261	2.1261
O2	2.1261		1.2945
O3	2.1261	1.2945

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	72.276		Na1	O3	O2	72.276
O2	Na1	O3	35.447

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

using model chemistry: HF/aug-cc-pVDZ

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	0.869
2	O	-0.435
3	O	-0.435

	x	y	z	Total
	0.000	0.000	8.478	8.478
CHELPG
AIM
ESP

<r²>	42.691
(<r²>)^1/2	6.534

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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