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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	-399.838942
Energy at 298.15K	-399.839996
HF Energy	-399.838942
Nuclear repulsion energy	62.547159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	349	338	0.00
2	Σ_u	663	642	71.78
3	Π_u	58	56	95.00
4	Π_u	58	56	95.00

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	1.985
Na3	0.000	0.000	-1.985

	O1	Na2	Na3
O1		1.9850	1.9850
Na2	1.9850		3.9701
Na3	1.9850	3.9701

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

using model chemistry: TPSSh/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	-0.788
2	Na	0.394
3	Na	0.394

<r²>	94.074
(<r²>)^1/2	9.699

	O1	Na2	Na3
O1		2.0010	2.0010
Na2	2.0010		4.0019
Na3	2.0010	4.0019

Number	Element	Mulliken
1	O	-0.788
2	Na	0.394
3	Na	0.394

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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