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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	-398.679655
Energy at 298.15K
HF Energy	-398.498336
Nuclear repulsion energy	61.375834

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	327	315	0.00
2	Σ_u	631	609	94.16
3	Π_u	13i	12i	57.71
3	Π_u	13i	12i	57.71

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	2.039
Na3	0.000	0.000	-2.039

	O1	Na2	Na3
O1		2.0391	2.0391
Na2	2.0391		4.0782
Na3	2.0391	4.0782

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

using model chemistry: MP2/SDD

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	-398.679676
Energy at 298.15K	-398.680996
HF Energy	-398.494523
Nuclear repulsion energy	61.750322

	O1	Na2	Na3
O1		2.0569	2.0569
Na2	2.0569		3.8873
Na3	2.0569	3.8873

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

using model chemistry: MP2/SDD

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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