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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	-399.058850
Energy at 298.15K
HF Energy	-398.517191
Nuclear repulsion energy	62.041308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	345	328	0.00
2	Σ_u	652	619	105.83
3	Π_u	48i	46i	62.12
3	Π_u	48i	46i	62.12

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	2.017
Na3	0.000	0.000	-2.017

	O1	Na2	Na3
O1		2.0172	2.0172
Na2	2.0172		4.0344
Na3	2.0172	4.0344

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

using model chemistry: MP2=FULL/6-311G**

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	-399.059612
Energy at 298.15K	-399.061049
HF Energy	-398.512483
Nuclear repulsion energy	62.879960

	O1	Na2	Na3
O1		2.0374	2.0374
Na2	2.0374		3.7298
Na3	2.0374	3.7298

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

using model chemistry: MP2=FULL/6-311G**

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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