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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D*H	¹Σ_g
1	2	no	C2V	¹A₁

	hartrees
Energy at 0K	-399.822448
Energy at 298.15K	-399.823446
HF Energy	-399.822448
Nuclear repulsion energy	62.711057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	352	339	0.00
2	Σ_u	678	654	67.57
3	Π_u	41	40	82.59
3	Π_u	41	40	82.59

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	1.996
Na3	0.000	0.000	-1.996

	O1	Na2	Na3
O1		1.9957	1.9957
Na2	1.9957		3.9913
Na3	1.9957	3.9913

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

using model chemistry: TPSSh/TZVP

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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Number	Element	Mulliken
1	O	-1.237
2	Na	0.619
3	Na	0.619

<r²>	93.829
(<r²>)^1/2	9.687

	O1	Na2	Na3
O1		1.9958	1.9958
Na2	1.9958		3.9915
Na3	1.9958	3.9915

Number	Element	Mulliken
1	O	-1.237
2	Na	0.619
3	Na	0.619

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

using model chemistry: TPSSh/TZVP

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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