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	hartrees
Energy at 0K	-312.605695
Energy at 298.15K
HF Energy	-312.605695
Nuclear repulsion energy	67.536501

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	1083	1068	5.08	471.32	0.18	0.31
2	A₁	398	392	38.95	85.24	0.13	0.23
3	B₂	334	329	0.91	114.41	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.228
O2	0.682	-0.844
O3	-0.682	-0.844

	Na1	O2	O3
Na1		2.1815	2.1815
O2	2.1815		1.3632
O3	2.1815	1.3632

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	71.793		Na1	O3	O2	71.793
O2	Na1	O3	36.414

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

using model chemistry: B97D3/cc-pVTZ

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	0.559
2	O	-0.279
3	O	-0.279

	x	y	z	Total
	0.000	0.000	7.966	7.966
CHELPG
AIM
ESP

<r²>	44.807
(<r²>)^1/2	6.694

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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