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	hartrees
Energy at 0K	-310.783496
Energy at 298.15K
HF Energy	-310.783496
Nuclear repulsion energy	68.718090

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	1176	1117	1.81	15.65	0.03	0.06
2	A₁	468	444	35.82	7.00	0.13	0.23
3	B₂	390	371	0.64	7.65	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.156
O2	0.710	-0.795
O3	-0.710	-0.795

	Na1	O2	O3
Na1		2.0762	2.0762
O2	2.0762		1.4194
O3	2.0762	1.4194

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	70.012		Na1	O3	O2	70.012
O2	Na1	O3	39.976

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

using model chemistry: mPW1PW91/3-21G*

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	0.548
2	O	-0.274
3	O	-0.274

	x	y	z	Total
	0.000	0.000	7.341	7.341
CHELPG
AIM
ESP

<r²>	42.322
(<r²>)^1/2	6.506

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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