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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	-398.791508
Energy at 298.15K
HF Energy	-398.535071
Nuclear repulsion energy	61.554638

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	335	317	0.00
2	Σ_u	640	607	101.65
3	Π_u	15i	14i	81.40
3	Π_u	15i	14i	81.40

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	2.033
Na3	0.000	0.000	-2.033

	O1	Na2	Na3
O1		2.0332	2.0332
Na2	2.0332		4.0663
Na3	2.0332	4.0663

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

using model chemistry: MP2/TZVP

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	-398.791516
Energy at 298.15K	-398.792832
HF Energy	-398.534465
Nuclear repulsion energy	61.627435

	O1	Na2	Na3
O1		2.0357	2.0357
Na2	2.0357		4.0333
Na3	2.0357	4.0333

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

using model chemistry: MP2/TZVP

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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