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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	-399.725453
Energy at 298.15K	-399.726603
HF Energy	-399.725453
Nuclear repulsion energy	62.822043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	371	353	0.00
2	Σ_u	720	686	138.67
3	Π_u	72	69	142.23
3	Π_u	72	69	142.23

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	1.981
Na3	0.000	0.000	-1.981

	O1	Na2	Na3
O1		1.9806	1.9806
Na2	1.9806		3.9611
Na3	1.9806	3.9611

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

using model chemistry: wB97X-D/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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-399.723481
Energy at 298.15K	-399.724963
HF Energy	-399.723481
Nuclear repulsion energy	60.931101

Number	Element	Mulliken
1	O	-1.383
2	Na	0.691
3	Na	0.691

<r²>	92.552
(<r²>)^1/2	9.620

	O1	Na2	Na3
O1		1.9848	1.9848
Na2	1.9848		3.9454
Na3	1.9848	3.9454

Number	Element	Mulliken
1	O	-1.359
2	Na	0.679
3	Na	0.679

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

using model chemistry: wB97X-D/6-31+G**

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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