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	hartrees
Energy at 0K	-312.547104
Energy at 298.15K
HF Energy	-312.547104
Nuclear repulsion energy	67.632271

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	1074	1016	0.05	8.74	0.35	0.52
2	A₁	430	408	39.16	9.79	0.15	0.27
3	B₂	345	327	0.27	11.22	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.200
O2	0.701	-0.825
O3	-0.701	-0.825

	Na1	O2	O3
Na1		2.1426	2.1426
O2	2.1426		1.4016
O3	2.1426	1.4016

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	70.909		Na1	O3	O2	70.909
O2	Na1	O3	38.182

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

using model chemistry: mPW1PW91/6-31G

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	0.750
2	O	-0.375
3	O	-0.375

	x	y	z	Total
	0.000	0.000	8.321	8.321
CHELPG
AIM
ESP

<r²>	44.068
(<r²>)^1/2	6.638

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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