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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	-399.758535
Energy at 298.15K
HF Energy	-399.758535
Nuclear repulsion energy	63.179237

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	358	344	0.00
2	Σ_u	692	666	75.57
3	Π_u	63i	61i	48.65
3	Π_u	63i	61i	48.65

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	1.981
Na3	0.000	0.000	-1.981

	O1	Na2	Na3
O1		1.9809	1.9809
Na2	1.9809		3.9618
Na3	1.9809	3.9618

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

using model chemistry: TPSSh/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	-399.758720
Energy at 298.15K	-399.760143
HF Energy	-399.758720
Nuclear repulsion energy	63.360361

Number	Element	Mulliken
1	O	-0.900
2	Na	0.450
3	Na	0.450

<r²>	94.015
(<r²>)^1/2	9.696

	O1	Na2	Na3
O1		1.9853	1.9853
Na2	1.9853		3.8927
Na3	1.9853	3.8927

Number	Element	Mulliken
1	O	-0.890
2	Na	0.445
3	Na	0.445

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

using model chemistry: TPSSh/6-31G

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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