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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	-397.083681
Energy at 298.15K	-397.084737
HF Energy	-397.083681
Nuclear repulsion energy	64.941810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	404	387	0.00
2	Σ_u	750	720	94.67
3	Π_u	36	34	72.94
3	Π_u	36	34	72.94

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	1.927
Na3	0.000	0.000	-1.927

	O1	Na2	Na3
O1		1.9271	1.9271
Na2	1.9271		3.8542
Na3	1.9271	3.8542

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

using model chemistry: PBE1PBE/3-21G*

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	-0.543
2	Na	0.271
3	Na	0.271

<r²>	88.927
(<r²>)^1/2	9.430

Number	Element	Mulliken
1	O	-0.543
2	Na	0.271
3	Na	0.271

	x	y	z	Total
	0.000	0.000	-0.001	0.001
CHELPG
AIM
ESP

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

using model chemistry: PBE1PBE/3-21G*

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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