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	hartrees
Energy at 0K	-31.484974
Energy at 298.15K
HF Energy	-31.484974
Nuclear repulsion energy	17.463408

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	1434	1288	0.02	958.36	0.30	0.47
2	A₁	409	367	65.83	1.01	0.35	0.52
3	B₂	384	345	1.04	16.28	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.232
O2	0.655	-0.847
O3	-0.655	-0.847

	Na1	O2	O3
Na1		2.1791	2.1791
O2	2.1791		1.3094
O3	2.1791	1.3094

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	72.516		Na1	O3	O2	72.516
O2	Na1	O3	34.969

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

using model chemistry: HF/CEP-31G*

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	0.770
2	O	-0.385
3	O	-0.385

	x	y	z	Total
	0.000	0.000	8.833	8.833
CHELPG
AIM
ESP

<r²>	22.737
(<r²>)^1/2	4.768

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

using model chemistry: HF/CEP-31G*

States and conformations

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