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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	-399.871273
Energy at 298.15K	-399.872358
HF Energy	-399.871273
Nuclear repulsion energy	62.949745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	355	355	0.00
2	Σ_u	677	677	84.19
3	Π_u	62	62	103.29
3	Π_u	62	62	103.29

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	1.988
Na3	0.000	0.000	-1.988

	O1	Na2	Na3
O1		1.9881	1.9881
Na2	1.9881		3.9762
Na3	1.9881	3.9762

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

using model chemistry: B3LYPultrafine/cc-pCVTZ

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	-0.828
2	Na	0.414
3	Na	0.414

<r²>	92.964
(<r²>)^1/2	9.642

	O1	Na2	Na3
O1		1.9879	1.9879
Na2	1.9879		3.9757
Na3	1.9879	3.9757

Number	Element	Mulliken
1	O	-0.828
2	Na	0.414
3	Na	0.414

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

using model chemistry: B3LYPultrafine/cc-pCVTZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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