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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	-399.703715
Energy at 298.15K
HF Energy	-399.703715
Nuclear repulsion energy	62.024748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	339	336	0.00
2	Σ_u	638	633	49.41
3	Π_u	18i	18i	50.11
3	Π_u	18i	18i	50.11

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	2.018
Na3	0.000	0.000	-2.018

	O1	Na2	Na3
O1		2.0178	2.0178
Na2	2.0178		4.0355
Na3	2.0178	4.0355

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

using model chemistry: B97D3/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	-399.703718
Energy at 298.15K	-399.705030
HF Energy	-399.703718
Nuclear repulsion energy	62.070951

Number	Element	Mulliken
1	O	-0.599
2	Na	0.300
3	Na	0.300

<r²>	96.342
(<r²>)^1/2	9.815

Number	Element	Mulliken
1	O	-0.599
2	Na	0.300
3	Na	0.300

	x	y	z	Total
	0.000	0.000	-0.584	0.584
CHELPG
AIM
ESP

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

using model chemistry: B97D3/cc-pVDZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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