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	hartrees
Energy at 0K	-312.526230
Energy at 298.15K
HF Energy	-312.526230
Nuclear repulsion energy	67.876886

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	1097	1076	4.69	1598.52	0.28	0.43
2	A₁	404	396	31.92	330.96	0.20	0.34
3	B₂	352	345	0.00	384.48	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.215
O2	0.683	-0.835
O3	-0.683	-0.835

	Na1	O2	O3
Na1		2.1613	2.1613
O2	2.1613		1.3665
O3	2.1613	1.3665

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	71.572		Na1	O3	O2	71.572
O2	Na1	O3	36.857

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

using model chemistry: B97D3/6-31G*

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	0.630
2	O	-0.315
3	O	-0.315

	x	y	z	Total
	0.000	0.000	7.661	7.661
CHELPG
AIM
ESP

<r²>	44.147
(<r²>)^1/2	6.644

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

using model chemistry: B97D3/6-31G*

States and conformations

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