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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	-399.738651
Energy at 298.15K
HF Energy	-399.738651
Nuclear repulsion energy	63.676713

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	389	369	0.00
2	Σ_u	739	701	99.98
3	Π_u	45i	43i	79.82
3	Π_u	45i	43i	79.82

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	1.965
Na3	0.000	0.000	-1.965

	O1	Na2	Na3
O1		1.9654	1.9654
Na2	1.9654		3.9308
Na3	1.9654	3.9308

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

using model chemistry: B1B95/6-31G*

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	-399.738742
Energy at 298.15K	-399.740233
HF Energy	-399.738742
Nuclear repulsion energy	63.806118

Number	Element	Mulliken
1	O	-0.802
2	Na	0.401
3	Na	0.401

<r²>	91.617
(<r²>)^1/2	9.572

	O1	Na2	Na3
O1		1.9674	1.9674
Na2	1.9674		3.8883
Na3	1.9674	3.8883

Number	Element	Mulliken
1	O	-0.797
2	Na	0.399
3	Na	0.399

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

using model chemistry: B1B95/6-31G*

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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