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	hartrees
Energy at 0K	-310.792892
Energy at 298.15K
HF Energy	-310.792892
Nuclear repulsion energy	68.787398

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	1163	1111	4.68	20909.60	0.13	0.23
2	A₁	532	508	35.77	166.33	0.12	0.21
3	B₂	442	422	0.67	19.53	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.154
O2	0.710	-0.794
O3	-0.710	-0.794

	Na1	O2	O3
Na1		2.0733	2.0733
O2	2.0733		1.4191
O3	2.0733	1.4191

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	69.987		Na1	O3	O2	69.987
O2	Na1	O3	40.027

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

using model chemistry: B1B95/3-21G*

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	0.544
2	O	-0.272
3	O	-0.272

	x	y	z	Total
	0.000	0.000	7.322	7.322
CHELPG
AIM
ESP

<r²>	42.219
(<r²>)^1/2	6.498

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

using model chemistry: B1B95/3-21G*

States and conformations

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