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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	-399.801488
Energy at 298.15K
HF Energy	-399.801488
Nuclear repulsion energy	62.350064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	345	346	0.00
2	Σ_u	646	647	40.79
3	Π_u	43i	43i	48.66
3	Π_u	43i	43i	48.66

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	2.007
Na3	0.000	0.000	-2.007

	O1	Na2	Na3
O1		2.0072	2.0072
Na2	2.0072		4.0144
Na3	2.0072	4.0144

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

using model chemistry: BLYP/cc-pVDZ

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	-399.801515
Energy at 298.15K	-399.802905
HF Energy	-399.801515
Nuclear repulsion energy	62.422038

Number	Element	Mulliken
1	O	-0.545
2	Na	0.272
3	Na	0.272

<r²>	95.767
(<r²>)^1/2	9.786

	O1	Na2	Na3
O1		2.0075	2.0075
Na2	2.0075		3.9949
Na3	2.0075	3.9949

Number	Element	Mulliken
1	O	-0.545
2	Na	0.273
3	Na	0.273

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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