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	hartrees
Energy at 0K	-312.569390
Energy at 298.15K
HF Energy	-312.569390
Nuclear repulsion energy	68.843117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1194	1152	1.26
2	A₁	427	412	38.28
3	B₂	365	352	1.48

Atom	y (Å)	z (Å)
Na1	0.000	1.203
O2	0.670	-0.827
O3	-0.670	-0.827

	Na1	O2	O3
Na1		2.1377	2.1377
O2	2.1377		1.3399
O3	2.1377	1.3399

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	71.735		Na1	O3	O2	71.735
O2	Na1	O3	36.529

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

using model chemistry: B3PW91/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	0.605
2	O	-0.302
3	O	-0.302

	x	y	z	Total
	0.000	0.000	8.014	8.014
CHELPG
AIM
ESP

<r²>	43.340
(<r²>)^1/2	6.583

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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