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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	-399.787825
Energy at 298.15K
HF Energy	-399.787825
Nuclear repulsion energy	63.683333

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	371	357	0.00
2	Σ_u	702	675	80.21
3	Π_u	41i	39i	68.24
3	Π_u	41i	39i	68.24

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		1.9652	1.9652
Na2	1.9652		3.9304
Na3	1.9652	3.9304

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

using model chemistry: B3LYPultrafine/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	-399.787914
Energy at 298.15K	-399.789351
HF Energy	-399.787914
Nuclear repulsion energy	63.816842

Number	Element	Mulliken
1	O	-0.771
2	Na	0.385
3	Na	0.385

<r²>	92.015
(<r²>)^1/2	9.592

	O1	Na2	Na3
O1		1.9716	1.9716
Na2	1.9716		3.8622
Na3	1.9716	3.8622

Number	Element	Mulliken
1	O	-0.761
2	Na	0.381
3	Na	0.381

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

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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