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State	Conformation	minimum conformation	conformer description	state description
1	1	no	D*H	¹Σ_g
1	2	yes	C2V	¹A₁

	hartrees
Energy at 0K	-399.470753
Energy at 298.15K
HF Energy	-399.470753
Nuclear repulsion energy	62.387538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	338	334	0.00
2	Σ_u	655	648	44.97
3	Π_u	71i	70i	65.28
3	Π_u	71i	70i	65.28

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	2.006
Na3	0.000	0.000	-2.006

	O1	Na2	Na3
O1		2.0060	2.0060
Na2	2.0060		4.0120
Na3	2.0060	4.0120

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

using model chemistry: PBEPBE/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	-399.471032
Energy at 298.15K	-399.472438
HF Energy	-399.471032
Nuclear repulsion energy	62.692517

Number	Element	Mulliken
1	O	-1.318
2	Na	0.659
3	Na	0.659

<r²>	95.307
(<r²>)^1/2	9.763

	O1	Na2	Na3
O1		2.0079	2.0079
Na2	2.0079		3.9261
Na3	2.0079	3.9261

Number	Element	Mulliken
1	O	-1.299
2	Na	0.649
3	Na	0.649

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

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

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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