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	hartrees
Energy at 0K	-312.457547
Energy at 298.15K
HF Energy	-312.457547
Nuclear repulsion energy	68.283924

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	1099	1099	4.08	269.47	0.21	0.34
2	A₁	410	410	42.10	68.88	0.13	0.24
3	B₂	347	347	1.38	89.58	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.205
O2	0.681	-0.828
O3	-0.681	-0.828

	Na1	O2	O3
Na1		2.1447	2.1447
O2	2.1447		1.3625
O3	2.1447	1.3625

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	71.480		Na1	O3	O2	71.480
O2	Na1	O3	37.041

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

using model chemistry: PBEPBEultrafine/Def2TZVPP

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	0.716
2	O	-0.358
3	O	-0.358

	x	y	z	Total
	0.000	0.000	7.793	7.793
CHELPG
AIM
ESP

<r²>	43.953
(<r²>)^1/2	6.630

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

using model chemistry: PBEPBEultrafine/Def2TZVPP

States and conformations

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