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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	-395.769803
Energy at 298.15K
HF Energy	-395.769803
Nuclear repulsion energy	65.611438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	405	398	0.00
2	Σ_u	752	740	62.75
3	Π_u	51i	50i	49.56
3	Π_u	51i	50i	49.56

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	1.907
Na3	0.000	0.000	-1.907

	O1	Na2	Na3
O1		1.9074	1.9074
Na2	1.9074		3.8149
Na3	1.9074	3.8149

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

using model chemistry: LSDA/3-21G

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	-395.769850
Energy at 298.15K	-395.771356
HF Energy	-395.769850
Nuclear repulsion energy	65.701947

Number	Element	Mulliken
1	O	-0.448
2	Na	0.224
3	Na	0.224

<r²>	88.044
(<r²>)^1/2	9.383

	O1	Na2	Na3
O1		1.9083	1.9083
Na2	1.9083		3.7893
Na3	1.9083	3.7893

Number	Element	Mulliken
1	O	-0.447
2	Na	0.223
3	Na	0.223

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

using model chemistry: LSDA/3-21G

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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