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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	-399.457428
Energy at 298.15K
HF Energy	-399.457428
Nuclear repulsion energy	63.091393

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	352	347	0.00
2	Σ_u	669	659	47.37
3	Π_u	89i	88i	34.54
3	Π_u	89i	88i	34.54

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	1.984
Na3	0.000	0.000	-1.984

	O1	Na2	Na3
O1		1.9836	1.9836
Na2	1.9836		3.9673
Na3	1.9836	3.9673

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

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

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	-399.458257
Energy at 298.15K	-399.459686
HF Energy	-399.458257
Nuclear repulsion energy	63.468957

Number	Element	Mulliken
1	O	-0.711
2	Na	0.355
3	Na	0.355

<r²>	94.457
(<r²>)^1/2	9.719

	O1	Na2	Na3
O1		2.0017	2.0017
Na2	2.0017		3.7799
Na3	2.0017	3.7799

Number	Element	Mulliken
1	O	-0.686
2	Na	0.343
3	Na	0.343

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

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

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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