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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D*H	¹Σ_g
1	2	no	C2V	¹A₁

	hartrees
Energy at 0K	-399.729173
Energy at 298.15K	-399.730359
HF Energy	-399.729173
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	373	373	0.00
2	Σ_u	706	706	136.42
3	Π_u	83	83	119.13
3	Π_u	83	83	119.13

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	1.983
Na3	0.000	0.000	-1.983

	O1	Na2	Na3
O1		1.9835	1.9835
Na2	1.9835		3.9669
Na3	1.9835	3.9669

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

using model chemistry: wB97X-D/6-31G(2df,p)

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	-399.729172
Energy at 298.15K	-399.730671
HF Energy	-399.729172
Nuclear repulsion energy

Number	Element	Mulliken
1	O	-0.626
2	Na	0.313
3	Na	0.313

<r²>	91.987
(<r²>)^1/2	9.591

	O1	Na2	Na3
O1		1.9829	1.9829
Na2	1.9829		3.9658
Na3	1.9829	3.9658

Number	Element	Mulliken
1	O	-0.626
2	Na	0.313
3	Na	0.313

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

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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