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	hartrees
Energy at 0K	-312.505661
Energy at 298.15K
HF Energy	-312.337647
Nuclear repulsion energy	67.981222

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	1071	1071	1.00	20.38	0.26	0.42
2	A₁	413	413	47.70	8.39	0.16	0.28
3	B₂	350	350	3.79	7.29	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.211
O2	0.684	-0.833
O3	-0.684	-0.833

	Na1	O2	O3
Na1		2.1551	2.1551
O2	2.1551		1.3675
O3	2.1551	1.3675

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	71.502		Na1	O3	O2	71.502
O2	Na1	O3	36.996

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

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

using model chemistry: B2PLYP=FULLultrafine/TZVP

States and conformations

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