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	hartrees
Energy at 0K	-312.598476
Energy at 298.15K
HF Energy	-312.598476
Nuclear repulsion energy	66.225056

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	938	931	0.08	300.28	0.38	0.55
2	A₁	413	410	25.38	141.20	0.17	0.30
3	B₂	337	335	0.00	143.27	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.209
O2	0.729	-0.831
O3	-0.729	-0.831

	Na1	O2	O3
Na1		2.1664	2.1664
O2	2.1664		1.4577
O3	2.1664	1.4577

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	70.340		Na1	O3	O2	70.340
O2	Na1	O3	39.319

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

using model chemistry: BLYP/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	0.655
2	O	-0.327
3	O	-0.327

	x	y	z	Total
	0.000	0.000	7.767	7.767
CHELPG
AIM
ESP

<r²>	45.331
(<r²>)^1/2	6.733

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

using model chemistry: BLYP/6-31G

States and conformations

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