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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	-399.502918
Energy at 298.15K
HF Energy	-399.502918
Nuclear repulsion energy	63.781530

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	374	356	0.00
2	Σ_u	708	674	89.03
3	Π_u	64i	61i	76.38
3	Π_u	64i	61i	76.38

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	1.962
Na3	0.000	0.000	-1.962

	O1	Na2	Na3
O1		1.9622	1.9622
Na2	1.9622		3.9243
Na3	1.9622	3.9243

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

using model chemistry: HSEh1PBE/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	-399.503071
Energy at 298.15K	-399.504540
HF Energy	-399.503071
Nuclear repulsion energy	63.914876

Number	Element	Mulliken
1	O	-0.804
2	Na	0.402
3	Na	0.402

<r²>	91.446
(<r²>)^1/2	9.563

	O1	Na2	Na3
O1		1.9654	1.9654
Na2	1.9654		3.8744
Na3	1.9654	3.8744

Number	Element	Mulliken
1	O	-0.798
2	Na	0.399
3	Na	0.399

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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