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	hartrees
Energy at 0K	-312.516691
Energy at 298.15K
HF Energy	-312.347574
Nuclear repulsion energy	68.266922

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	1094	1045	0.38	9.99	0.25	0.40
2	A₁	422	403	45.75	4.78	0.09	0.17
3	B₂	361	345	3.84	3.98	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.206
O2	0.681	-0.829
O3	-0.681	-0.829

	Na1	O2	O3
Na1		2.1465	2.1465
O2	2.1465		1.3614
O3	2.1465	1.3614

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	71.512		Na1	O3	O2	71.512
O2	Na1	O3	36.977

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

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for NaO2 (Sodium superoxide)

using model chemistry: B2PLYP=FULL/cc-pVTZ

States and conformations

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