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	hartrees
Energy at 0K	-312.470421
Energy at 298.15K
HF Energy	-312.470421
Nuclear repulsion energy	68.786313

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	1205	1156	3.72	21.51	0.39	0.56
2	A₁	415	398	46.62	15.55	0.14	0.24
3	B₂	349	335	1.60	18.67	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.208
O2	0.668	-0.830
O3	-0.668	-0.830

	Na1	O2	O3
Na1		2.1450	2.1450
O2	2.1450		1.3352
O3	2.1450	1.3352

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	71.866		Na1	O3	O2	71.866
O2	Na1	O3	36.267

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

using model chemistry: HSEh1PBE/TZVP

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	0.859
2	O	-0.430
3	O	-0.430

	x	y	z	Total
	0.000	0.000	8.518	8.518
CHELPG
AIM
ESP

<r²>	43.752
(<r²>)^1/2	6.615

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

using model chemistry: HSEh1PBE/TZVP

States and conformations

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