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	hartrees
Energy at 0K	-312.731816
Energy at 298.15K
HF Energy	-312.731816
Nuclear repulsion energy	68.881788

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	1160	1160	1.61	5.70	0.54	0.70
2	A₁	424	424	50.23	9.45	0.11	0.19
3	B₂	355	355	2.35	11.56	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.196
O2	0.674	-0.823
O3	-0.674	-0.823

	Na1	O2	O3
Na1		2.1284	2.1284
O2	2.1284		1.3480
O3	2.1284	1.3480

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	71.538		Na1	O3	O2	71.538
O2	Na1	O3	36.923

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

using model chemistry: B3LYPultrafine/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	0.750
2	O	-0.375
3	O	-0.375

	x	y	z	Total
	0.000	0.000	7.966	7.966
CHELPG
AIM
ESP

<r²>	43.319
(<r²>)^1/2	6.582

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

using model chemistry: B3LYPultrafine/Def2TZVPP

States and conformations

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