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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	-397.075478
Energy at 298.15K
HF Energy	-397.002798
Nuclear repulsion energy	64.191101

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	385	385	0.00
2	Σ_u	717	717	54.64
3	Π_u	59i	59i	46.32
3	Π_u	59i	59i	46.32

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	1.950
Na3	0.000	0.000	-1.950

	O1	Na2	Na3
O1		1.9497	1.9497
Na2	1.9497		3.8993
Na3	1.9497	3.8993

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

using model chemistry: B2PLYP/3-21G*

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	-397.075594
Energy at 298.15K	-397.077058
HF Energy	-397.002262
Nuclear repulsion energy	64.357796

Number	Element	Mulliken
1	O	-0.441
2	Na	0.221
3	Na	0.221

<r²>	91.822
(<r²>)^1/2	9.582

	O1	Na2	Na3
O1		1.9538	1.9538
Na2	1.9538		3.8365
Na3	1.9538	3.8365

Number	Element	Mulliken
1	O	-0.437
2	Na	0.218
3	Na	0.218

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

using model chemistry: B2PLYP/3-21G*

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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