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	hartrees
Energy at 0K	-312.446272
Energy at 298.15K
HF Energy	-312.446272
Nuclear repulsion energy	69.149182

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	1217	1.18	11.92	0.31	0.48
2	A₁	429	429	52.33	11.68	0.06	0.12
3	B₂	359	359	3.38	7.59	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.199
O2	0.666	-0.824
O3	-0.666	-0.824

	Na1	O2	O3
Na1		2.1303	2.1303
O2	2.1303		1.3318
O3	2.1303	1.3318

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	71.785		Na1	O3	O2	71.785
O2	Na1	O3	36.430

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

using model chemistry: HSEh1PBE/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	0.952
2	O	-0.476
3	O	-0.476

	x	y	z	Total
	0.000	0.000	8.118	8.118
CHELPG
AIM
ESP

<r²>	43.264
(<r²>)^1/2	6.578

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

using model chemistry: HSEh1PBE/daug-cc-pVDZ

States and conformations

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