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	hartrees
Energy at 0K	-312.595002
Energy at 298.15K
HF Energy	-312.595002
Nuclear repulsion energy	69.674889

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	1267	1267	0.53	7.80	0.62	0.76
2	A₁	457	457	56.01	5.01	0.06	0.12
3	B₂	384	384	4.19	2.53	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.187
O2	0.663	-0.816
O3	-0.663	-0.816

	Na1	O2	O3
Na1		2.1105	2.1105
O2	2.1105		1.3257
O3	2.1105	1.3257

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	71.695		Na1	O3	O2	71.695
O2	Na1	O3	36.609

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

using model chemistry: M06-2X/daug-cc-pVDZ

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	0.963
2	O	-0.482
3	O	-0.482

	x	y	z	Total
	0.000	0.000	8.115	8.115
CHELPG
AIM
ESP

<r²>	42.618
(<r²>)^1/2	6.528

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

using model chemistry: M06-2X/daug-cc-pVDZ

States and conformations

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