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	hartrees
Energy at 0K	-312.658264
Energy at 298.15K
HF Energy	-312.658264
Nuclear repulsion energy	68.965711

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	1157	1116	0.80	9.61	0.23	0.37
2	A₁	440	424	43.51	12.72	0.09	0.16
3	B₂	378	365	2.56	12.17	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.190
O2	0.677	-0.818
O3	-0.677	-0.818

	Na1	O2	O3
Na1		2.1191	2.1191
O2	2.1191		1.3538
O3	2.1191	1.3538

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	71.371		Na1	O3	O2	71.371
O2	Na1	O3	37.258

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

using model chemistry: TPSSh/6-31G(2df,p)

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	0.635
2	O	-0.318
3	O	-0.318

	x	y	z	Total
	0.000	0.000	7.509	7.509
CHELPG
AIM
ESP

<r²>	42.817
(<r²>)^1/2	6.544

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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