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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	-399.708494
Energy at 298.15K
HF Energy	-399.708494
Nuclear repulsion energy	61.709647

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	331	331	0.00
2	Σ_u	638	638	43.36
3	Π_u	67i	67i	61.84
3	Π_u	67i	67i	61.84

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	2.028
Na3	0.000	0.000	-2.028

	O1	Na2	Na3
O1		2.0281	2.0281
Na2	2.0281		4.0561
Na3	2.0281	4.0561

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

using model chemistry: B97D3/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	-399.709078
Energy at 298.15K	-399.710491
HF Energy	-399.709078
Nuclear repulsion energy	62.165562

Number	Element	Mulliken
1	O	-1.349
2	Na	0.675
3	Na	0.675

<r²>	96.950
(<r²>)^1/2	9.846

	O1	Na2	Na3
O1		2.0397	2.0397
Na2	2.0397		3.8796
Na3	2.0397	3.8796

Number	Element	Mulliken
1	O	-1.358
2	Na	0.679
3	Na	0.679

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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