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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	-399.681930
Energy at 298.15K
HF Energy	-399.681930
Nuclear repulsion energy	62.138534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	341	341	0.00
2	Σ_u	645	645	51.02
3	Π_u	19i	19i	61.37
3	Π_u	19i	19i	61.37

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	2.014
Na3	0.000	0.000	-2.014

	O1	Na2	Na3
O1		2.0141	2.0141
Na2	2.0141		4.0281
Na3	2.0141	4.0281

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

using model chemistry: B97D3/6-31G(2df,p)

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	-399.681933
Energy at 298.15K	-399.683257
HF Energy	-399.681933
Nuclear repulsion energy	62.172817

Number	Element	Mulliken
1	O	-0.582
2	Na	0.291
3	Na	0.291

<r²>	95.905
(<r²>)^1/2	9.793

Number	Element	Mulliken
1	O	-0.584
2	Na	0.292
3	Na	0.292

	x	y	z	Total
	0.000	0.000	-0.561	0.561
CHELPG
AIM
ESP

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

using model chemistry: B97D3/6-31G(2df,p)

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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