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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	-399.870768
Energy at 298.15K	-399.871699
HF Energy	-399.870768
Nuclear repulsion energy	62.921009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	351	340	0.00
2	Σ_u	672	651	78.22
3	Π_u	25	25	107.49
3	Π_u	25	25	107.49

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	1.989
Na3	0.000	0.000	-1.989

	O1	Na2	Na3
O1		1.9890	1.9890
Na2	1.9890		3.9780
Na3	1.9890	3.9780

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

using model chemistry: B3LYP/aug-cc-pVQZ

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	0.060
2	Na	-0.030
3	Na	-0.030

<r²>	93.022
(<r²>)^1/2	9.645

	O1	Na2	Na3
O1		1.9888	1.9888
Na2	1.9888		3.9776
Na3	1.9888	3.9776

Number	Element	Mulliken
1	O	0.060
2	Na	-0.030
3	Na	-0.030

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

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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