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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	-398.164236
Energy at 298.15K
HF Energy	-398.164236
Nuclear repulsion energy	63.775711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	359	353	0.00
2	Σ_u	701	691	57.40
3	Π_u	74i	73i	86.73
3	Π_u	74i	73i	86.73

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		1.9624	1.9624
Na2	1.9624		3.9247
Na3	1.9624	3.9247

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

using model chemistry: LSDA/6-31+G**

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	-398.164457
Energy at 298.15K	-398.165952
HF Energy	-398.164457
Nuclear repulsion energy	64.038427

Number	Element	Mulliken
1	O	-1.381
2	Na	0.690
3	Na	0.690

<r²>	91.204
(<r²>)^1/2	9.550

	O1	Na2	Na3
O1		1.9617	1.9617
Na2	1.9617		3.8660
Na3	1.9617	3.8660

Number	Element	Mulliken
1	O	-1.377
2	Na	0.688
3	Na	0.688

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

using model chemistry: LSDA/6-31+G**

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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