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	hartrees
Energy at 0K	-312.459580
Energy at 298.15K
HF Energy	-312.459580
Nuclear repulsion energy	68.037738

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	1092	1092	3.45	365.25	0.16	0.27
2	A₁	409	409	44.65	73.77	0.10	0.18
3	B₂	345	345	2.11	90.54	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.212
O2	0.682	-0.833
O3	-0.682	-0.833

	Na1	O2	O3
Na1		2.1554	2.1554
O2	2.1554		1.3641
O3	2.1554	1.3641

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	71.553		Na1	O3	O2	71.553
O2	Na1	O3	36.894

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

using model chemistry: PBEPBE/daug-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	0.851
2	O	-0.426
3	O	-0.426

	x	y	z	Total
	0.000	0.000	7.932	7.932
CHELPG
AIM
ESP

<r²>	44.369
(<r²>)^1/2	6.661

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

using model chemistry: PBEPBE/daug-cc-pVTZ

States and conformations

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