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	hartrees
Energy at 0K	-312.526305
Energy at 298.15K
HF Energy	-312.351433
Nuclear repulsion energy	68.538883

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	1090	1045	0.22	11.13	0.25	0.40
2	A₁	419	402	52.60	6.10	0.07	0.13
3	B₂	359	344	5.56	3.10	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.199
O2	0.680	-0.824
O3	-0.680	-0.824

	Na1	O2	O3
Na1		2.1342	2.1342
O2	2.1342		1.3602
O3	2.1342	1.3602

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	71.418		Na1	O3	O2	71.418
O2	Na1	O3	37.165

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

using model chemistry: B2PLYP=FULLultrafine/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	0.876
2	O	-0.438
3	O	-0.438

	x	y	z	Total
	0.000	0.000	8.143	8.143
CHELPG
AIM
ESP

<r²>	43.618
(<r²>)^1/2	6.604

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

States and conformations

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