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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	-397.056144
Energy at 298.15K
HF Energy	-397.056144
Nuclear repulsion energy	64.302075

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	381	363	0.00
2	Σ_u	709	676	50.13
3	Π_u	46i	43i	35.45
3	Π_u	46i	43i	35.45

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	1.946
Na3	0.000	0.000	-1.946

	O1	Na2	Na3
O1		1.9463	1.9463
Na2	1.9463		3.8926
Na3	1.9463	3.8926

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

using model chemistry: PBEPBE/3-21G*

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	-397.056222
Energy at 298.15K	-397.057675
HF Energy	-397.056222
Nuclear repulsion energy	64.464589

Number	Element	Mulliken
1	O	-0.456
2	Na	0.228
3	Na	0.228

<r²>	91.656
(<r²>)^1/2	9.574

	O1	Na2	Na3
O1		1.9499	1.9499
Na2	1.9499		3.8341
Na3	1.9499	3.8341

Number	Element	Mulliken
1	O	-0.453
2	Na	0.226
3	Na	0.226

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

using model chemistry: PBEPBE/3-21G*

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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