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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	-398.701578
Energy at 298.15K
HF Energy	-398.485447
Nuclear repulsion energy	63.217454

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	378	350	0.00
2	Σ_u	713	660	145.22
3	Π_u	47i	44i	100.02
3	Π_u	47i	44i	100.02

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	1.980
Na3	0.000	0.000	-1.980

	O1	Na2	Na3
O1		1.9797	1.9797
Na2	1.9797		3.9594
Na3	1.9797	3.9594

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

using model chemistry: CISD/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	-398.701789
Energy at 298.15K	-398.703261
HF Energy	-398.484733
Nuclear repulsion energy	63.529449

	O1	Na2	Na3
O1		1.9857	1.9857
Na2	1.9857		3.8512
Na3	1.9857	3.8512

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

using model chemistry: CISD/6-31G*

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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