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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	-393.356364
Energy at 298.15K
HF Energy	-393.356364
Nuclear repulsion energy	63.528127

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	565	523	0.00
2	Σ_u	1024	947	96.26
3	Π_u	253i	234i	39.74
3	Π_u	253i	234i	39.74

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	1.799
Na3	0.000	0.000	-1.799

	O1	Na2	Na3
O1		1.7995	1.7995
Na2	1.7995		3.5989
Na3	1.7995	3.5989

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

using model chemistry: BLYP/STO-3G

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	-394.490633
Energy at 298.15K	-394.492576
HF Energy	-394.490633
Nuclear repulsion energy	73.232249

Number	Element	Mulliken
1	O	-0.664
2	Na	0.332
3	Na	0.332

<r²>	76.224
(<r²>)^1/2	8.731

	O1	Na2	Na3
O1		1.8705	1.8705
Na2	1.8705		2.7315
Na3	1.8705	2.7315

Number	Element	Mulliken
1	O	-0.561
2	Na	0.281
3	Na	0.281

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

using model chemistry: BLYP/STO-3G

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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