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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	-397.302954
Energy at 298.15K	-397.303970
HF Energy	-397.302954
Nuclear repulsion energy	64.209284

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	381	364	0.00
2	Σ_u	725	692	110.75
3	Π_u	33	32	51.25
3	Π_u	33	32	51.25

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	1.949
Na3	0.000	0.000	-1.949

	O1	Na2	Na3
O1		1.9491	1.9491
Na2	1.9491		3.8982
Na3	1.9491	3.8982

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

using model chemistry: mPW1PW91/3-21G

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	-0.677
2	Na	0.338
3	Na	0.338

<r²>	91.667
(<r²>)^1/2	9.574

	O1	Na2	Na3
O1		1.9490	1.9490
Na2	1.9490		3.8980
Na3	1.9490	3.8980

Number	Element	Mulliken
1	O	-0.677
2	Na	0.338
3	Na	0.338

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

using model chemistry: mPW1PW91/3-21G

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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