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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	-399.498278
Energy at 298.15K
HF Energy	-399.498278
Nuclear repulsion energy	62.261161

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	338	336	0.00
2	Σ_u	648	644	42.40
3	Π_u	69i	68i	61.40
3	Π_u	69i	68i	61.40

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	2.010
Na3	0.000	0.000	-2.010

	O1	Na2	Na3
O1		2.0101	2.0101
Na2	2.0101		4.0202
Na3	2.0101	4.0202

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

using model chemistry: PBEPBEultrafine/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	-399.499056
Energy at 298.15K	-399.500490
HF Energy	-399.499056
Nuclear repulsion energy	62.796582

Number	Element	Mulliken
1	O	-1.367
2	Na	0.684
3	Na	0.684

<r²>	95.619
(<r²>)^1/2	9.779

	O1	Na2	Na3
O1		2.0231	2.0231
Na2	2.0231		3.8204
Na3	2.0231	3.8204

Number	Element	Mulliken
1	O	-1.401
2	Na	0.700
3	Na	0.700

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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