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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	-399.665525
Energy at 298.15K
HF Energy	-399.665525
Nuclear repulsion energy	62.592267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	333	333	0.00
2	Σ_u	634	634	50.70
3	Π_u	82i	82i	34.82
3	Π_u	82i	82i	34.82

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	1.999
Na3	0.000	0.000	-1.999

	O1	Na2	Na3
O1		1.9995	1.9995
Na2	1.9995		3.9989
Na3	1.9995	3.9989

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

using model chemistry: B97D3/6-31G**

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	-399.666308
Energy at 298.15K	-399.667718
HF Energy	-399.666308
Nuclear repulsion energy	62.973265

Number	Element	Mulliken
1	O	-0.734
2	Na	0.367
3	Na	0.367

<r²>	95.704
(<r²>)^1/2	9.783

	O1	Na2	Na3
O1		2.0174	2.0174
Na2	2.0174		3.8096
Na3	2.0174	3.8096

Number	Element	Mulliken
1	O	-0.709
2	Na	0.355
3	Na	0.355

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

using model chemistry: B97D3/6-31G**

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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