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	hartrees
Energy at 0K	-312.704271
Energy at 298.15K
HF Energy	-312.704271
Nuclear repulsion energy	67.164395

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	1022	1019	6.02	940.20	0.27	0.42
2	A₁	398	397	35.40	187.07	0.18	0.31
3	B₂	327	326	0.12	342.07	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.222
O2	0.695	-0.840
O3	-0.695	-0.840

	Na1	O2	O3
Na1		2.1763	2.1763
O2	2.1763		1.3897
O3	2.1763	1.3897

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	71.381		Na1	O3	O2	71.381
O2	Na1	O3	37.239

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

using model chemistry: BLYP/TZVP

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	0.810
2	O	-0.405
3	O	-0.405

	x	y	z	Total
	0.000	0.000	8.250	8.250
CHELPG
AIM
ESP

<r²>	45.237
(<r²>)^1/2	6.726

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

using model chemistry: BLYP/TZVP

States and conformations

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