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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	-399.855464
Energy at 298.15K	-399.856358
HF Energy	-399.855464
Nuclear repulsion energy	62.294706

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	338	338	0.00
2	Σ_u	644	644	44.72
3	Π_u	22	22	65.72
3	Π_u	22	22	65.72

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	2.009
Na3	0.000	0.000	-2.009

	O1	Na2	Na3
O1		2.0090	2.0090
Na2	2.0090		4.0180
Na3	2.0090	4.0180

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

using model chemistry: BLYP/cc-pCVTZ

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	-399.855534
Energy at 298.15K	-399.856933
HF Energy	-399.855534
Nuclear repulsion energy	62.525751

Number	Element	Mulliken
1	O	-0.739
2	Na	0.369
3	Na	0.369

<r²>	95.652
(<r²>)^1/2	9.780

	O1	Na2	Na3
O1		2.0167	2.0167
Na2	2.0167		3.9179
Na3	2.0167	3.9179

Number	Element	Mulliken
1	O	-0.729
2	Na	0.365
3	Na	0.365

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

using model chemistry: BLYP/cc-pCVTZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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