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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	-399.801836
Energy at 298.15K	-399.802793
HF Energy	-399.801836
Nuclear repulsion energy	62.881527

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	353	340	0.00
2	Σ_u	684	658	79.66
3	Π_u	31	29	106.81
3	Π_u	31	29	106.81

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	1.990
Na3	0.000	0.000	-1.990

	O1	Na2	Na3
O1		1.9903	1.9903
Na2	1.9903		3.9805
Na3	1.9903	3.9805

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

using model chemistry: B3LYPultrafine/6-31+G**

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	-1.368
2	Na	0.684
3	Na	0.684

<r²>	93.194
(<r²>)^1/2	9.654

Number	Element	Mulliken
1	O	-1.368
2	Na	0.684
3	Na	0.684

	x	y	z	Total
	0.000	0.000	0.005	0.005
CHELPG
AIM
ESP

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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