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	hartrees
Energy at 0K	-312.595984
Energy at 298.15K
HF Energy	-312.595984
Nuclear repulsion energy	69.370032

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	1236	1173	1.21	7.61	0.46	0.63
2	A₁	446	423	42.25	11.95	0.14	0.24
3	B₂	397	377	1.43	10.04	0.75	0.86

Atom	y (Å)	z (Å)
Na1	0.000	1.189
O2	0.668	-0.818
O3	-0.668	-0.818

	Na1	O2	O3
Na1		2.1153	2.1153
O2	2.1153		1.3364
O3	2.1153	1.3364

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Na1	O2	O3	71.585		Na1	O3	O2	71.585
O2	Na1	O3	36.830

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

using model chemistry: B1B95/6-31G*

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	0.671
2	O	-0.335
3	O	-0.335

	x	y	z	Total
	0.000	0.000	7.787	7.787
CHELPG
AIM
ESP

<r²>	42.574
(<r²>)^1/2	6.525

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

using model chemistry: B1B95/6-31G*

States and conformations

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