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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	-399.747154
Energy at 298.15K
HF Energy	-399.747154
Nuclear repulsion energy	62.013255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	330	330	0.00
2	Σ_u	633	633	48.74
3	Π_u	39i	39i	70.93
3	Π_u	39i	39i	70.93

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	2.018
Na3	0.000	0.000	-2.018

	O1	Na2	Na3
O1		2.0181	2.0181
Na2	2.0181		4.0362
Na3	2.0181	4.0362

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

using model chemistry: B97D3/aug-cc-pVQZ

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	-399.747379
Energy at 298.15K	-399.748772
HF Energy	-399.747379
Nuclear repulsion energy	62.248429

Number	Element	Mulliken
1	O	0.006
2	Na	-0.003
3	Na	-0.003

<r²>	96.017
(<r²>)^1/2	9.799

	O1	Na2	Na3
O1		2.0278	2.0278
Na2	2.0278		3.9236
Na3	2.0278	3.9236

Number	Element	Mulliken
1	O	-0.178
2	Na	0.089
3	Na	0.089

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

using model chemistry: B97D3/aug-cc-pVQZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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