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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	-399.537056
Energy at 298.15K	-399.538144
HF Energy	-399.537056
Nuclear repulsion energy	62.843890

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	356	343	0.00
2	Σ_u	678	652	93.36
3	Π_u	63	61	111.68
3	Π_u	63	61	111.68

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	1.991
Na3	0.000	0.000	-1.991

	O1	Na2	Na3
O1		1.9914	1.9914
Na2	1.9914		3.9829
Na3	1.9914	3.9829

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

using model chemistry: PBE1PBE/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	-0.802
2	Na	0.401
3	Na	0.401

<r²>	92.902
(<r²>)^1/2	9.639

	O1	Na2	Na3
O1		1.9913	1.9913
Na2	1.9913		3.9825
Na3	1.9913	3.9825

Number	Element	Mulliken
1	O	-0.802
2	Na	0.401
3	Na	0.401

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

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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