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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	-394.468076
Energy at 298.15K
HF Energy	-394.468076
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	627	627	0.00
2	Σ_u	1145	1145	173.10
3	Π_u	188i	188i	73.05
3	Π_u	188i	188i	73.05

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	1.782
Na3	0.000	0.000	-1.782

	O1	Na2	Na3
O1		1.7818	1.7818
Na2	1.7818		3.5637
Na3	1.7818	3.5637

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

using model chemistry: wB97X-D/STO-3G

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	-394.494860
Energy at 298.15K	-394.496871
HF Energy	-394.494860
Nuclear repulsion energy

Number	Element	Mulliken
1	O	-0.747
2	Na	0.374
3	Na	0.374

<r²>	74.260
(<r²>)^1/2	8.617

	O1	Na2	Na3
O1		1.8472	1.8472
Na2	1.8472		2.7107
Na3	1.8472	2.7107

Number	Element	Mulliken
1	O	-0.638
2	Na	0.319
3	Na	0.319

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

using model chemistry: wB97X-D/STO-3G

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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