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	hartrees
Energy at 0K	-311.552742
Energy at 298.15K
HF Energy	-311.552742
Nuclear repulsion energy	70.267667

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	1421	1288	0.09	663.82	0.30	0.47
2	A₁	438	397	63.21	0.95	0.16	0.28
3	B₂	356	322	0.05	10.39	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.193
O2	0.646	-0.820
O3	-0.646	-0.820

	Na1	O2	O3
Na1		2.1147	2.1147
O2	2.1147		1.2914
O3	2.1147	1.2914

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	72.222		Na1	O3	O2	72.222
O2	Na1	O3	35.555

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

using model chemistry: HF/Def2TZVPP

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	0.813
2	O	-0.407
3	O	-0.407

	x	y	z	Total
	0.000	0.000	8.349	8.349
CHELPG
AIM
ESP

<r²>	42.326
(<r²>)^1/2	6.506

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

using model chemistry: HF/Def2TZVPP

States and conformations

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