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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	-398.705074
Energy at 298.15K
HF Energy	-398.485854
Nuclear repulsion energy	64.149172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	402	377	0.00
2	Σ_u	742	696	205.48
3	Π_u	32i	30i	136.80
3	Π_u	32i	30i	136.80

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	1.951
Na3	0.000	0.000	-1.951

	O1	Na2	Na3
O1		1.9509	1.9509
Na2	1.9509		3.9019
Na3	1.9509	3.9019

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

using model chemistry: MP3=FULL/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	-398.705104
Energy at 298.15K	-398.706571
HF Energy	-398.485671
Nuclear repulsion energy	64.264019

	O1	Na2	Na3
O1		1.9526	1.9526
Na2	1.9526		3.8650
Na3	1.9526	3.8650

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

using model chemistry: MP3=FULL/6-31G*

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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