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	hartrees
Energy at 0K	-312.571845
Energy at 298.15K
HF Energy	-312.571845
Nuclear repulsion energy	67.645917

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	1080	1080	4.08	423.48	0.15	0.26
2	A₁	395	395	46.14	82.33	0.10	0.18
3	B₂	328	328	2.23	87.01	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.225
O2	0.681	-0.842
O3	-0.681	-0.842

	Na1	O2	O3
Na1		2.1763	2.1763
O2	2.1763		1.3628
O3	2.1763	1.3628

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	71.754		Na1	O3	O2	71.754
O2	Na1	O3	36.492

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

using model chemistry: B97D3/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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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	0.954
2	O	-0.477
3	O	-0.477

	x	y	z	Total
	0.000	0.000	8.142	8.142
CHELPG
AIM
ESP

<r²>	44.855
(<r²>)^1/2	6.697

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

using model chemistry: B97D3/daug-cc-pVDZ

States and conformations

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