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	hartrees
Energy at 0K	-312.543846
Energy at 298.15K
HF Energy	-312.543846
Nuclear repulsion energy	68.999068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1212	1161	1.40
2	A₁	434	416	41.85
3	B₂	377	361	1.12

Atom	y (Å)	z (Å)
Na1	0.000	1.196
O2	0.672	-0.822
O3	-0.672	-0.822

	Na1	O2	O3
Na1		2.1270	2.1270
O2	2.1270		1.3433
O3	2.1270	1.3433

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	71.591		Na1	O3	O2	71.591
O2	Na1	O3	36.817

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

using model chemistry: B3PW91/6-31G**

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	0.670
2	O	-0.335
3	O	-0.335

	x	y	z	Total
	0.000	0.000	7.813	7.813
CHELPG
AIM
ESP

<r²>	42.955
(<r²>)^1/2	6.554

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

using model chemistry: B3PW91/6-31G**

States and conformations

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