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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	-399.456621
Energy at 298.15K
HF Energy	-399.456621
Nuclear repulsion energy	63.528127

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	367	351	0.00
2	Σ_u	709	678	99.23
3	Π_u	53i	51i	67.91
3	Π_u	53i	51i	67.91

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	1.970
Na3	0.000	0.000	-1.970

	O1	Na2	Na3
O1		1.9700	1.9700
Na2	1.9700		3.9400
Na3	1.9700	3.9400

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

using model chemistry: PBE1PBE/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	-399.456711
Energy at 298.15K	-399.458174
HF Energy	-399.456711
Nuclear repulsion energy	63.659495

Number	Element	Mulliken
1	O	-0.927
2	Na	0.463
3	Na	0.463

<r²>	92.637
(<r²>)^1/2	9.625

	O1	Na2	Na3
O1		1.9713	1.9713
Na2	1.9713		3.9012
Na3	1.9713	3.9012

Number	Element	Mulliken
1	O	-0.922
2	Na	0.461
3	Na	0.461

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

using model chemistry: PBE1PBE/6-31G

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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