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	hartrees
Energy at 0K	-308.355299
Energy at 298.15K
HF Energy	-308.355299
Nuclear repulsion energy	72.495275

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	1427	1260	1.23	8.94	0.20	0.33
2	A₁	710	627	63.90	0.79	0.36	0.53
3	B₂	568	501	0.00	4.11	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.075
O2	0.691	-0.739
O3	-0.691	-0.739

	Na1	O2	O3
Na1		1.9409	1.9409
O2	1.9409		1.3817
O3	1.9409	1.3817

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	69.149		Na1	O3	O2	69.149
O2	Na1	O3	41.703

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

using model chemistry: HSEh1PBE/STO-3G

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	0.621
2	O	-0.310
3	O	-0.310

	x	y	z	Total
	0.000	0.000	6.452	6.452
CHELPG
AIM
ESP

<r²>	36.914
(<r²>)^1/2	6.076

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

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