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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D*H	¹Σ_g
1	2	no	C2V	¹A₁

	hartrees
Energy at 0K	-399.554580
Energy at 298.15K	-399.555485
HF Energy	-399.446328
Nuclear repulsion energy	62.102531

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	339	325	0.00
2	Σ_u	642	616	61.92
3	Π_u	25	24	86.26
4	Π_u	25	24	86.26

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	1.994
Na3	0.000	0.000	-1.994

	O1	Na2	Na3
O1		1.9936	1.9936
Na2	1.9936		3.9873
Na3	1.9936	3.9873

All results from a given calculation for Na₂O (disodium monoxide)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

	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	O	-0.850
2	Na	0.425
3	Na	0.425

	x	y	z
x	13.804	0.000	0.001
y	0.000	13.805	-0.000
z	0.001	-0.000	27.954

<r²>	94.271
(<r²>)^1/2	9.709

	O1	Na2	Na3
O1		2.0151	2.0151
Na2	2.0151		4.0302
Na3	2.0151	4.0302

All results from a given calculation for Na2O (disodium monoxide)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

All results from a given calculation for Na₂O (disodium monoxide)