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	hartrees
Energy at 0K	-312.422383
Energy at 298.15K
HF Energy	-312.297566
Nuclear repulsion energy	68.228257

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	1097	1050	1.61	7.46	0.70	0.82
2	A₁	439	420	44.50	10.28	0.14	0.24
3	B₂	369	354	2.82	5.26	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.205
O2	0.683	-0.828
O3	-0.683	-0.828

	Na1	O2	O3
Na1		2.1450	2.1450
O2	2.1450		1.3652
O3	2.1450	1.3652

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	71.444		Na1	O3	O2	71.444
O2	Na1	O3	37.112

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

using model chemistry: B2PLYP/cc-pVDZ

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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Number	Element	Mulliken
1	Na	0.583
2	O	-0.291
3	O	-0.291

	x	y	z	Total
	0.000	0.000	7.949	7.949
CHELPG
AIM
ESP

<r²>	43.759
(<r²>)^1/2	6.615

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

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