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	hartrees
Energy at 0K	-312.424380
Energy at 298.15K
HF Energy	-312.297760
Nuclear repulsion energy	68.444262

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	1088	1042	0.10	8.69	0.29	0.45
2	A₁	434	416	38.68	5.74	0.12	0.21
3	B₂	374	358	2.86	5.16	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.200
O2	0.682	-0.825
O3	-0.682	-0.825

	Na1	O2	O3
Na1		2.1362	2.1362
O2	2.1362		1.3632
O3	2.1362	1.3632

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	71.393		Na1	O3	O2	71.393
O2	Na1	O3	37.213

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

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	0.586
2	O	-0.293
3	O	-0.293

	x	y	z	Total
	0.000	0.000	7.951	7.951
CHELPG
AIM
ESP

<r²>	43.512
(<r²>)^1/2	6.596

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

States and conformations

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