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	hartrees
Energy at 0K	-312.451361
Energy at 298.15K
HF Energy	-312.451361
Nuclear repulsion energy	69.066066

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	1219	1171	1.73	8.88	0.45	0.62
2	A₁	436	419	43.68	12.64	0.13	0.23
3	B₂	363	349	0.93	14.27	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.201
O2	0.667	-0.826
O3	-0.667	-0.826

	Na1	O2	O3
Na1		2.1332	2.1332
O2	2.1332		1.3331
O3	2.1332	1.3331

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	71.792		Na1	O3	O2	71.792
O2	Na1	O3	36.416

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

using model chemistry: HSEh1PBE/6-311G**

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	0.696
2	O	-0.348
3	O	-0.348

	x	y	z	Total
	0.000	0.000	7.962	7.962
CHELPG
AIM
ESP

<r²>	43.199
(<r²>)^1/2	6.573

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

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