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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	-398.849513
Energy at 298.15K
HF Energy	-398.548091
Nuclear repulsion energy	61.809438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	339	322	0.00
2	Σ_u	647	615	114.23
3	Π_u	14i	14i	91.80
3	Π_u	14i	14i	91.80

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	2.001
Na3	0.000	0.000	-2.001

	O1	Na2	Na3
O1		2.0010	2.0010
Na2	2.0010		4.0020
Na3	2.0010	4.0020

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

using model chemistry: MP2/Def2TZVPP

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	-398.849518
Energy at 298.15K	-398.850837
HF Energy	-398.547768
Nuclear repulsion energy	61.880191

	O1	Na2	Na3
O1		2.0194	2.0194
Na2	2.0194		3.8750
Na3	2.0194	3.8750

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

using model chemistry: MP2/Def2TZVPP

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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