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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	-399.475490
Energy at 298.15K
HF Energy	-399.475490
Nuclear repulsion energy	62.599580

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	349	345	0.00
2	Σ_u	659	652	47.45
3	Π_u	41i	41i	61.04
3	Π_u	41i	41i	61.04

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	1.999
Na3	0.000	0.000	-1.999

	O1	Na2	Na3
O1		1.9992	1.9992
Na2	1.9992		3.9984
Na3	1.9992	3.9984

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

using model chemistry: PBEPBE/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	-399.475516
Energy at 298.15K	-399.476914
HF Energy	-399.475516
Nuclear repulsion energy	62.674917

Number	Element	Mulliken
1	O	-0.548
2	Na	0.274
3	Na	0.274

<r²>	94.822
(<r²>)^1/2	9.738

	O1	Na2	Na3
O1		1.9995	1.9995
Na2	1.9995		3.9784
Na3	1.9995	3.9784

Number	Element	Mulliken
1	O	-0.550
2	Na	0.275
3	Na	0.275

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

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

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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