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	hartrees
Energy at 0K	-312.387625
Energy at 298.15K
HF Energy	-312.387625
Nuclear repulsion energy	68.975694

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	1228	1173	1.53	11.33	0.71	0.83
2	A₁	420	401	51.51	8.32	0.10	0.19
3	B₂	349	334	1.75	13.08	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.202
O2	0.668	-0.826
O3	-0.668	-0.826

	Na1	O2	O3
Na1		2.1349	2.1349
O2	2.1349		1.3359
O3	2.1349	1.3359

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	71.768		Na1	O3	O2	71.768
O2	Na1	O3	36.464

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

using model chemistry: PBE1PBE/6-31+G**

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	0.783
2	O	-0.391
3	O	-0.391

	x	y	z	Total
	0.000	0.000	8.292	8.292
CHELPG
AIM
ESP

<r²>	43.475
(<r²>)^1/2	6.594

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

using model chemistry: PBE1PBE/6-31+G**

States and conformations

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