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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	-398.696370
Energy at 298.15K
HF Energy	-398.485555
Nuclear repulsion energy	63.353613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	384	354	0.00
2	Σ_u	721	666	164.70
3	Π_u	40i	37i	112.88
3	Π_u	40i	37i	112.88

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	1.975
Na3	0.000	0.000	-1.975

	O1	Na2	Na3
O1		1.9754	1.9754
Na2	1.9754		3.9509
Na3	1.9754	3.9509

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

using model chemistry: CID/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	-398.696465
Energy at 298.15K	-398.697927
HF Energy	-398.485157
Nuclear repulsion energy	63.558802

	O1	Na2	Na3
O1		1.9791	1.9791
Na2	1.9791		3.8810
Na3	1.9791	3.8810

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

using model chemistry: CID/6-31G*

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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