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	hartrees
Energy at 0K	-312.556796
Energy at 298.15K
HF Energy	-312.556796
Nuclear repulsion energy	67.726937

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	1071	1021	0.05	7.99	0.38	0.55
2	A₁	409	390	38.45	10.20	0.16	0.27
3	B₂	345	329	0.43	10.25	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.197
O2	0.701	-0.823
O3	-0.701	-0.823

	Na1	O2	O3
Na1		2.1378	2.1378
O2	2.1378		1.4018
O3	2.1378	1.4018

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	70.862		Na1	O3	O2	70.862
O2	Na1	O3	38.277

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

using model chemistry: B1B95/6-31G

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	0.747
2	O	-0.373
3	O	-0.373

	x	y	z	Total
	0.000	0.000	8.298	8.298
CHELPG
AIM
ESP

<r²>	43.922
(<r²>)^1/2	6.627

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

using model chemistry: B1B95/6-31G

States and conformations

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