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	hartrees
Energy at 0K	-312.457954
Energy at 298.15K
HF Energy	-312.457954
Nuclear repulsion energy	69.128101

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	1224	1224	1.15	11.71	0.31	0.48
2	A₁	425	425	52.83	10.94	0.06	0.12
3	B₂	361	361	3.32	7.57	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.201
O2	0.665	-0.826
O3	-0.665	-0.826

	Na1	O2	O3
Na1		2.1329	2.1329
O2	2.1329		1.3301
O3	2.1329	1.3301

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	71.832		Na1	O3	O2	71.832
O2	Na1	O3	36.336

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

using model chemistry: PBE1PBE/daug-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	0.908
2	O	-0.454
3	O	-0.454

	x	y	z	Total
	0.000	0.000	8.101	8.101
CHELPG
AIM
ESP

<r²>	43.296
(<r²>)^1/2	6.580

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

using model chemistry: PBE1PBE/daug-cc-pVTZ

States and conformations

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