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	hartrees
Energy at 0K	-31.449275
Energy at 298.15K
HF Energy	-31.449275
Nuclear repulsion energy	17.053447

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	1305	1191	0.02	44116.80	0.33	0.49
2	A₁	403	367	52.06	0.74	0.61	0.76
3	B₂	249	227	41.36	41.67	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.206
O2	0.676	-0.829
O3	-0.676	-0.829

	Na1	O2	O3
Na1		2.1443	2.1443
O2	2.1443		1.3519
O3	2.1443	1.3519

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	71.626		Na1	O3	O2	71.626
O2	Na1	O3	36.749

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

using model chemistry: HF/CEP-121G

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	0.903
2	O	-0.451
3	O	-0.451

	x	y	z	Total
	0.000	0.000	9.121	9.121
CHELPG
AIM
ESP

<r²>	22.913
(<r²>)^1/2	4.787

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

using model chemistry: HF/CEP-121G

States and conformations

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