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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	-397.231541
Energy at 298.15K
HF Energy	-397.231541
Nuclear repulsion energy	64.793200

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	410	394	0.00
2	Σ_u	775	743	155.42
3	Π_u	97i	93i	70.90
3	Π_u	97i	93i	70.90

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	1.932
Na3	0.000	0.000	-1.932

	O1	Na2	Na3
O1		1.9315	1.9315
Na2	1.9315		3.8631
Na3	1.9315	3.8631

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

using model chemistry: M06-2X/3-21G

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	-397.231631
Energy at 298.15K	-397.233223
HF Energy	-397.231631
Nuclear repulsion energy	64.846774

Number	Element	Mulliken
1	O	-0.703
2	Na	0.352
3	Na	0.352

<r²>	89.518
(<r²>)^1/2	9.461

	O1	Na2	Na3
O1		1.9318	1.9318
Na2	1.9318		3.8489
Na3	1.9318	3.8489

Number	Element	Mulliken
1	O	-0.703
2	Na	0.351
3	Na	0.351

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

using model chemistry: M06-2X/3-21G

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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