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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	-399.837630
Energy at 298.15K
HF Energy	-399.837630
Nuclear repulsion energy	62.035314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	334	333	0.00
2	Σ_u	634	632	40.83
3	Π_u	11i	11i	63.44
3	Π_u	11i	11i	63.44

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	2.017
Na3	0.000	0.000	-2.017

	O1	Na2	Na3
O1		2.0174	2.0174
Na2	2.0174		4.0348
Na3	2.0174	4.0348

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

using model chemistry: BLYP/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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-399.837789
Energy at 298.15K	-399.839187
HF Energy	-399.837789
Nuclear repulsion energy	62.286104

Number	Element	Mulliken
1	O	-0.678
2	Na	0.339
3	Na	0.339

<r²>	96.381
(<r²>)^1/2	9.817

	O1	Na2	Na3
O1		2.0272	2.0272
Na2	2.0272		3.9179
Na3	2.0272	3.9179

Number	Element	Mulliken
1	O	-0.659
2	Na	0.330
3	Na	0.330

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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