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	hartrees
Energy at 0K	-308.523096
Energy at 298.15K
HF Energy	-308.523096
Nuclear repulsion energy	72.318983

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	1452	1452	0.96	8.67	0.22	0.36
2	A₁	696	696	67.67	0.60	0.41	0.58
3	B₂	550	550	0.02	3.81	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.079
O2	0.691	-0.742
O3	-0.691	-0.742

	Na1	O2	O3
Na1		1.9472	1.9472
O2	1.9472		1.3830
O3	1.9472	1.3830

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	69.199		Na1	O3	O2	69.199
O2	Na1	O3	41.602

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

using model chemistry: wB97X-D/STO-3G

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	0.636
2	O	-0.318
3	O	-0.318

	x	y	z	Total
	0.000	0.000	6.610	6.610
CHELPG
AIM
ESP

<r²>	37.052
(<r²>)^1/2	6.087

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

using model chemistry: wB97X-D/STO-3G

States and conformations

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