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	hartrees
Energy at 0K	-312.643948
Energy at 298.15K
HF Energy	-312.643948
Nuclear repulsion energy	68.657575

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	1154	1107	1.25	26.62	0.29	0.45
2	A₁	432	415	39.23	23.99	0.13	0.23
3	B₂	377	362	0.82	25.72	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.195
O2	0.680	-0.822
O3	-0.680	-0.822

	Na1	O2	O3
Na1		2.1282	2.1282
O2	2.1282		1.3604
O3	2.1282	1.3604

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	71.360		Na1	O3	O2	71.360
O2	Na1	O3	37.281

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

using model chemistry: TPSSh/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	0.662
2	O	-0.331
3	O	-0.331

	x	y	z	Total
	0.000	0.000	7.710	7.710
CHELPG
AIM
ESP

<r²>	43.148
(<r²>)^1/2	6.569

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

using model chemistry: TPSSh/6-31G*

States and conformations

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