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	hartrees
Energy at 0K	-312.670440
Energy at 298.15K
HF Energy	-312.670440
Nuclear repulsion energy	68.885358

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	1252	1252	0.70	6.69	0.72	0.84
2	A₁	403	403	54.48	6.60	0.05	0.10
3	B₂	338	338	4.30	2.60	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.210
O2	0.664	-0.832
O3	-0.664	-0.832

	Na1	O2	O3
Na1		2.1477	2.1477
O2	2.1477		1.3271
O3	2.1477	1.3271

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	72.004		Na1	O3	O2	72.004
O2	Na1	O3	35.993

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

using model chemistry: wB97X-D/aug-cc-pVQZ

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	0.637
2	O	-0.318
3	O	-0.318

	x	y	z	Total
	0.000	0.000	8.265	8.265
CHELPG
AIM
ESP

<r²>	43.620
(<r²>)^1/2	6.605

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

using model chemistry: wB97X-D/aug-cc-pVQZ

States and conformations

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