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	hartrees
Energy at 0K	-312.692667
Energy at 298.15K
HF Energy	-312.692667
Nuclear repulsion energy	68.409771

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	1136	1136	1.60	18.01	0.30	0.46
2	A₁	428	428	41.66	19.43	0.13	0.22
3	B₂	359	359	0.78	23.91	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.204
O2	0.679	-0.828
O3	-0.679	-0.828

	Na1	O2	O3
Na1		2.1427	2.1427
O2	2.1427		1.3577
O3	2.1427	1.3577

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	71.529		Na1	O3	O2	71.529
O2	Na1	O3	36.941

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

using model chemistry: TPSSh/6-311G**

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	0.693
2	O	-0.346
3	O	-0.346

	x	y	z	Total
	0.000	0.000	7.916	7.916
CHELPG
AIM
ESP

<r²>	43.659
(<r²>)^1/2	6.608

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

using model chemistry: TPSSh/6-311G**

States and conformations

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