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	hartrees
Energy at 0K	-312.653841
Energy at 298.15K
HF Energy	-312.653841
Nuclear repulsion energy	68.298941

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	1139	1096	1.56	12.02	0.48	0.65
2	A₁	412	396	49.41	12.41	0.10	0.18
3	B₂	343	331	1.53	20.25	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.205
O2	0.681	-0.829
O3	-0.681	-0.829

	Na1	O2	O3
Na1		2.1450	2.1450
O2	2.1450		1.3613
O3	2.1450	1.3613

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	71.499		Na1	O3	O2	71.499
O2	Na1	O3	37.002

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

using model chemistry: TPSSh/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	0.769
2	O	-0.385
3	O	-0.385

	x	y	z	Total
	0.000	0.000	8.259	8.259
CHELPG
AIM
ESP

<r²>	43.950
(<r²>)^1/2	6.629

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

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

States and conformations

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