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	hartrees
Energy at 0K	-312.608813
Energy at 298.15K
HF Energy	-312.608813
Nuclear repulsion energy	67.821465

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	1088	1073	4.36	248.39	0.20	0.33
2	A₁	392	387	44.49	62.24	0.13	0.23
3	B₂	332	327	1.47	78.74	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.221
O2	0.680	-0.839
O3	-0.680	-0.839

	Na1	O2	O3
Na1		2.1698	2.1698
O2	2.1698		1.3603
O3	2.1698	1.3603

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	71.732		Na1	O3	O2	71.732
O2	Na1	O3	36.536

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

using model chemistry: B97D3/Def2TZVPP

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	0.735
2	O	-0.367
3	O	-0.367

	x	y	z	Total
	0.000	0.000	8.009	8.009
CHELPG
AIM
ESP

<r²>	44.525
(<r²>)^1/2	6.673

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

using model chemistry: B97D3/Def2TZVPP

States and conformations

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