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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	-399.649531
Energy at 298.15K
HF Energy	-399.649531
Nuclear repulsion energy	63.949736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	394	394	0.00
2	Σ_u	755	755	144.74
3	Π_u	29i	29i	98.04
3	Π_u	29i	29i	98.04

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	1.957
Na3	0.000	0.000	-1.957

	O1	Na2	Na3
O1		1.9570	1.9570
Na2	1.9570		3.9140
Na3	1.9570	3.9140

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

using model chemistry: M06-2X/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	-399.649561
Energy at 298.15K	-399.651057
HF Energy	-399.649561
Nuclear repulsion energy	64.041492

Number	Element	Mulliken
1	O	-0.975
2	Na	0.487
3	Na	0.487

<r²>	90.700
(<r²>)^1/2	9.524

	O1	Na2	Na3
O1		1.9573	1.9573
Na2	1.9573		3.8906
Na3	1.9573	3.8906

Number	Element	Mulliken
1	O	-0.972
2	Na	0.486
3	Na	0.486

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

using model chemistry: M06-2X/6-31G

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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