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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	-399.754427
Energy at 298.15K	-399.755518
HF Energy	-399.754427
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	367	352	0.00
2	Σ_u	707	677	133.31
3	Π_u	57	54	131.72
3	Π_u	57	54	131.72

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	1.997
Na3	0.000	0.000	-1.997

	O1	Na2	Na3
O1		1.9972	1.9972
Na2	1.9972		3.9944
Na3	1.9972	3.9944

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

using model chemistry: wB97X-D/aug-cc-pVDZ

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	-1.416
2	Na	0.708
3	Na	0.708

<r²>	92.951
(<r²>)^1/2	9.641

Number	Element	Mulliken
1	O	-1.416
2	Na	0.708
3	Na	0.708

	x	y	z	Total
	0.000	0.000	-0.002	0.002
CHELPG
AIM
ESP

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

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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