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	hartrees
Energy at 0K	-312.445277
Energy at 298.15K
HF Energy	-312.445277
Nuclear repulsion energy	69.181088

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	1217	1171	1.49	11.72	0.29	0.46
2	A₁	430	414	54.29	11.30	0.08	0.14
3	B₂	358	345	3.14	9.55	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.198
O2	0.666	-0.824
O3	-0.666	-0.824

	Na1	O2	O3
Na1		2.1288	2.1288
O2	2.1288		1.3317
O3	2.1288	1.3317

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	71.773		Na1	O3	O2	71.773
O2	Na1	O3	36.454

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

using model chemistry: HSEh1PBE/aug-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	0.855
2	O	-0.428
3	O	-0.428

	x	y	z	Total
	0.000	0.000	8.156	8.156
CHELPG
AIM
ESP

<r²>	43.249
(<r²>)^1/2	6.576

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

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