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	hartrees
Energy at 0K	-312.454018
Energy at 298.15K
HF Energy	-312.454018
Nuclear repulsion energy	67.948188

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	1094	1086	4.93	596.76	0.20	0.33
2	A₁	410	407	36.36	106.49	0.14	0.25
3	B₂	346	344	0.72	157.68	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.214
O2	0.683	-0.834
O3	-0.683	-0.834

	Na1	O2	O3
Na1		2.1587	2.1587
O2	2.1587		1.3654
O3	2.1587	1.3654

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	71.562		Na1	O3	O2	71.562
O2	Na1	O3	36.875

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

using model chemistry: PBEPBEultrafine/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	0.532
2	O	-0.266
3	O	-0.266

	x	y	z	Total
	0.000	0.000	7.758	7.758
CHELPG
AIM
ESP

<r²>	44.294
(<r²>)^1/2	6.655

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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