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	hartrees
Energy at 0K	-149.808643
Energy at 298.15K
HF Energy	-149.808643
Nuclear repulsion energy	28.893504

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	1271	1144	0.00	83737.87	0.33	0.50
2	A₁	426	384	61.41	0.70	0.73	0.84
3	B₂	254	228	68.85	49.31	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.232
O2	0.677	-0.847
O3	-0.677	-0.847

	Na1	O2	O3
Na1		2.1868	2.1868
O2	2.1868		1.3535
O3	2.1868	1.3535

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	71.973		Na1	O3	O2	71.973
O2	Na1	O3	36.054

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

using model chemistry: HF/LANL2DZ

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	0.832
2	O	-0.416
3	O	-0.416

	x	y	z	Total
	0.000	0.000	9.174	9.174
CHELPG
AIM
ESP

<r²>	28.044
(<r²>)^1/2	5.296

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

using model chemistry: HF/LANL2DZ

States and conformations

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