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	hartrees
Energy at 0K	-312.414202
Energy at 298.15K
HF Energy	-312.414202
Nuclear repulsion energy	68.958979

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	1220	1165	1.51	11.63	0.71	0.83
2	A₁	419	400	51.27	8.50	0.10	0.19
3	B₂	348	332	1.71	13.42	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.201
O2	0.668	-0.826
O3	-0.668	-0.826

	Na1	O2	O3
Na1		2.1348	2.1348
O2	2.1348		1.3370
O3	2.1348	1.3370

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	71.752		Na1	O3	O2	71.752
O2	Na1	O3	36.497

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

using model chemistry: HSEh1PBE/6-31+G**

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	0.781
2	O	-0.391
3	O	-0.391

	x	y	z	Total
	0.000	0.000	8.287	8.287
CHELPG
AIM
ESP

<r²>	43.482
(<r²>)^1/2	6.594

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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