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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	-399.786449
Energy at 298.15K	-399.787541
HF Energy	-399.786449
Nuclear repulsion energy	62.960730

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	357	342	0.00
2	Σ_u	684	655	97.38
3	Π_u	63	60	118.83
3	Π_u	63	60	118.83

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	1.988
Na3	0.000	0.000	-1.988

	O1	Na2	Na3
O1		1.9878	1.9878
Na2	1.9878		3.9755
Na3	1.9878	3.9755

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

using model chemistry: mPW1PW91/aug-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	-1.185
2	Na	0.592
3	Na	0.592

<r²>	92.467
(<r²>)^1/2	9.616

Number	Element	Mulliken
1	O	-1.185
2	Na	0.592
3	Na	0.592

	x	y	z	Total
	0.000	0.000	0.001	0.001
CHELPG
AIM
ESP

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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