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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	-399.811432
Energy at 298.15K
HF Energy	-399.811432
Nuclear repulsion energy	62.546389

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	346	345	0.00
2	Σ_u	658	657	50.98
3	Π_u	58i	57i	35.32
3	Π_u	58i	57i	35.32

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	2.001
Na3	0.000	0.000	-2.001

	O1	Na2	Na3
O1		2.0009	2.0009
Na2	2.0009		4.0018
Na3	2.0009	4.0018

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

using model chemistry: BLYP/6-311G*

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	-399.811861
Energy at 298.15K	-399.813281
HF Energy	-399.811861
Nuclear repulsion energy	62.859447

Number	Element	Mulliken
1	O	-0.753
2	Na	0.376
3	Na	0.376

<r²>	95.730
(<r²>)^1/2	9.784

	O1	Na2	Na3
O1		2.0146	2.0146
Na2	2.0146		3.8506
Na3	2.0146	3.8506

Number	Element	Mulliken
1	O	-0.728
2	Na	0.364
3	Na	0.364

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

using model chemistry: BLYP/6-311G*

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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