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	hartrees
Energy at 0K	-312.512909
Energy at 298.15K
HF Energy	-312.350963
Nuclear repulsion energy	67.903380

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	1098	1055	3.27	10.80	0.71	0.83
2	A₁	425	408	62.62	13.04	0.10	0.18
3	B₂	348	334	5.50	3.26	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.215
O2	0.682	-0.836
O3	-0.682	-0.836

	Na1	O2	O3
Na1		2.1616	2.1616
O2	2.1616		1.3647
O3	2.1616	1.3647

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	71.599		Na1	O3	O2	71.599
O2	Na1	O3	36.802

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

using model chemistry: B2PLYP/aug-cc-pVTZ

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	Na	0.863
2	O	-0.432
3	O	-0.432

	x	y	z	Total
	0.000	0.000	8.215	8.215
CHELPG
AIM
ESP

<r²>	44.389
(<r²>)^1/2	6.663

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

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

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