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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	-398.197689
Energy at 298.15K
HF Energy	-398.197689
Nuclear repulsion energy	63.978138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	372	368	0.00
2	Σ_u	708	699	65.44
3	Π_u	51i	50i	53.42
3	Π_u	51i	50i	53.42

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	1.956
Na3	0.000	0.000	-1.956

	O1	Na2	Na3
O1		1.9561	1.9561
Na2	1.9561		3.9123
Na3	1.9561	3.9123

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

using model chemistry: LSDA/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	-398.197846
Energy at 298.15K	-398.199283
HF Energy	-398.197846
Nuclear repulsion energy	64.190960

Number	Element	Mulliken
1	O	-0.781
2	Na	0.391
3	Na	0.391

<r²>	91.351
(<r²>)^1/2	9.558

	O1	Na2	Na3
O1		1.9615	1.9615
Na2	1.9615		3.8318
Na3	1.9615	3.8318

Number	Element	Mulliken
1	O	-0.765
2	Na	0.383
3	Na	0.383

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

using model chemistry: LSDA/6-311G**

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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