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	hartrees
Energy at 0K	-312.721123
Energy at 298.15K
HF Energy	-312.721123
Nuclear repulsion energy	68.350413

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	1138	1102	1.99	20.15	0.18	0.30
2	A₁	416	403	43.12	14.37	0.08	0.15
3	B₂	356	345	1.82	16.17	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.207
O2	0.678	-0.830
O3	-0.678	-0.830

	Na1	O2	O3
Na1		2.1467	2.1467
O2	2.1467		1.3565
O3	2.1467	1.3565

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	71.582		Na1	O3	O2	71.582
O2	Na1	O3	36.837

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

using model chemistry: TPSSh/cc-pVTZ

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	0.583
2	O	-0.292
3	O	-0.292

	x	y	z	Total
	0.000	0.000	7.974	7.974
CHELPG
AIM
ESP

<r²>	43.761
(<r²>)^1/2	6.615

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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