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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	-399.780699
Energy at 298.15K	-399.781874
HF Energy	-399.780699
Nuclear repulsion energy	62.649617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	350	334	0.00
2	Σ_u	666	637	131.81
3	Π_u	90	86	129.19
3	Π_u	90	86	129.19

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	1.985
Na3	0.000	0.000	-1.985

	O1	Na2	Na3
O1		1.9848	1.9848
Na2	1.9848		3.9695
Na3	1.9848	3.9695

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

using model chemistry: wB97X-D/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	-399.780690
Energy at 298.15K	-399.782162
HF Energy	-399.780690
Nuclear repulsion energy	62.597692

Number	Element	Mulliken
1	O	-0.764
2	Na	0.382
3	Na	0.382

<r²>	92.970
(<r²>)^1/2	9.642

	O1	Na2	Na3
O1		1.9912	1.9912
Na2	1.9912		3.9469
Na3	1.9912	3.9469

Number	Element	Mulliken
1	O	-0.763
2	Na	0.381
3	Na	0.381

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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