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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	-399.510708
Energy at 298.15K
HF Energy	-399.510708
Nuclear repulsion energy	62.841172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	356	343	0.00
2	Σ_u	684	658	90.84
3	Π_u	46i	44i	109.72
3	Π_u	46i	44i	109.72

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	1.992
Na3	0.000	0.000	-1.992

	O1	Na2	Na3
O1		1.9915	1.9915
Na2	1.9915		3.9831
Na3	1.9915	3.9831

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

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	-399.510760
Energy at 298.15K	-399.512183
HF Energy	-399.510760
Nuclear repulsion energy	62.968656

Number	Element	Mulliken
1	O	-1.376
2	Na	0.688
3	Na	0.688

<r²>	92.939
(<r²>)^1/2	9.640

	O1	Na2	Na3
O1		1.9920	1.9920
Na2	1.9920		3.9489
Na3	1.9920	3.9489

Number	Element	Mulliken
1	O	-1.388
2	Na	0.694
3	Na	0.694

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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