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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	-399.498543
Energy at 298.15K
HF Energy	-399.498543
Nuclear repulsion energy	62.705864

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	350	347	0.00
2	Σ_u	667	661	54.72
3	Π_u	56i	55i	38.53
3	Π_u	56i	55i	38.53

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	1.996
Na3	0.000	0.000	-1.996

	O1	Na2	Na3
O1		1.9958	1.9958
Na2	1.9958		3.9917
Na3	1.9958	3.9917

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

using model chemistry: PBEPBE/6-311G**

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	-399.498957
Energy at 298.15K	-399.500390
HF Energy	-399.498957
Nuclear repulsion energy	63.062955

Number	Element	Mulliken
1	O	-0.773
2	Na	0.387
3	Na	0.387

<r²>	95.121
(<r²>)^1/2	9.753

	O1	Na2	Na3
O1		2.0090	2.0090
Na2	2.0090		3.8330
Na3	2.0090	3.8330

Number	Element	Mulliken
1	O	-0.746
2	Na	0.373
3	Na	0.373

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

using model chemistry: PBEPBE/6-311G**

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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