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	hartrees
Energy at 0K	-312.375734
Energy at 298.15K
HF Energy	-312.375734
Nuclear repulsion energy	68.265479

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	1111	1096	4.24	4072.87	0.30	0.46
2	A₁	423	418	29.85	733.34	0.24	0.39
3	B₂	367	362	0.06	875.39	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.202
O2	0.684	-0.827
O3	-0.684	-0.827

	Na1	O2	O3
Na1		2.1409	2.1409
O2	2.1409		1.3677
O3	2.1409	1.3677

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	71.372		Na1	O3	O2	71.372
O2	Na1	O3	37.256

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

using model chemistry: PBEPBEultrafine/6-31G**

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	0.606
2	O	-0.303
3	O	-0.303

	x	y	z	Total
	0.000	0.000	7.439	7.439
CHELPG
AIM
ESP

<r²>	43.683
(<r²>)^1/2	6.609

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

using model chemistry: PBEPBEultrafine/6-31G**

States and conformations

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