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	hartrees
Energy at 0K	-311.564335
Energy at 298.15K
HF Energy	-311.564335
Nuclear repulsion energy	70.096673

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	1419	1290	0.03	589.38	0.30	0.46
2	A₁	434	394	63.12	1.66	0.04	0.08
3	B₂	354	322	0.01	8.38	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.199
O2	0.645	-0.824
O3	-0.645	-0.824

	Na1	O2	O3
Na1		2.1241	2.1241
O2	2.1241		1.2902
O3	2.1241	1.2902

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	72.319		Na1	O3	O2	72.319
O2	Na1	O3	35.361

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

using model chemistry: HF/aug-cc-pVQZ

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	0.747
2	O	-0.373
3	O	-0.373

	x	y	z	Total
	0.000	0.000	8.404	8.404
CHELPG
AIM
ESP

<r²>	42.568
(<r²>)^1/2	6.524

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

using model chemistry: HF/aug-cc-pVQZ

States and conformations

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