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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	-399.507264
Energy at 298.15K
HF Energy	-399.412732
Nuclear repulsion energy	62.633570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	351	351	0.00
2	Σ_u	669	669	64.92
3	Π_u	46i	46i	52.98
3	Π_u	46i	46i	52.97

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	1.998
Na3	0.000	0.000	-1.998

	O1	Na2	Na3
O1		1.9981	1.9981
Na2	1.9981		3.9963
Na3	1.9981	3.9963

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

using model chemistry: B2PLYP/6-311G**

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	-399.507612
Energy at 298.15K	-399.509038
HF Energy	-399.410933
Nuclear repulsion energy	63.103102

Number	Element	Mulliken
1	O	-0.936
2	Na	0.468
3	Na	0.468

<r²>	93.504
(<r²>)^1/2	9.670

	O1	Na2	Na3
O1		2.0131	2.0131
Na2	2.0131		3.8027
Na3	2.0131	3.8027

Number	Element	Mulliken
1	O	-0.737
2	Na	0.369
3	Na	0.369

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

using model chemistry: B2PLYP/6-311G**

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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