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	hartrees
Energy at 0K	-311.489575
Energy at 298.15K
HF Energy	-311.489575
Nuclear repulsion energy	70.334869

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	1430	1295	0.00	453.14	0.29	0.45
2	A₁	458	414	58.03	0.77	0.16	0.28
3	B₂	373	338	0.01	6.95	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.191
O2	0.646	-0.819
O3	-0.646	-0.819

	Na1	O2	O3
Na1		2.1108	2.1108
O2	2.1108		1.2921
O3	2.1108	1.2921

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	72.177		Na1	O3	O2	72.177
O2	Na1	O3	35.645

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

using model chemistry: HF/6-31G(2df,p)

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	0.759
2	O	-0.379
3	O	-0.379

	x	y	z	Total
	0.000	0.000	8.046	8.046
CHELPG
AIM
ESP

<r²>	42.040
(<r²>)^1/2	6.484

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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