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	hartrees
Energy at 0K	-312.420345
Energy at 298.15K
HF Energy	-312.420345
Nuclear repulsion energy	68.087049

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	1094	3.72	441.71	0.16	0.28
2	A₁	412	412	43.95	84.93	0.10	0.19
3	B₂	341	341	2.05	103.99	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.210
O2	0.682	-0.832
O3	-0.682	-0.832

	Na1	O2	O3
Na1		2.1531	2.1531
O2	2.1531		1.3639
O3	2.1531	1.3639

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	71.534		Na1	O3	O2	71.534
O2	Na1	O3	36.932

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

using model chemistry: PBEPBEultrafine/daug-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	0.978
2	O	-0.489
3	O	-0.489

	x	y	z	Total
	0.000	0.000	7.951	7.951
CHELPG
AIM
ESP

<r²>	44.332
(<r²>)^1/2	6.658

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

using model chemistry: PBEPBEultrafine/daug-cc-pVDZ

States and conformations

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