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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	-399.521722
Energy at 298.15K
HF Energy	-399.420589
Nuclear repulsion energy	62.411432

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	345	332	0.00
2	Σ_u	662	637	59.11
3	Π_u	64i	62i	86.10
3	Π_u	64i	62i	86.10

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	2.005
Na3	0.000	0.000	-2.005

	O1	Na2	Na3
O1		2.0052	2.0052
Na2	2.0052		4.0105
Na3	2.0052	4.0105

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

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

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	-399.522021
Energy at 298.15K	-399.523423
HF Energy	-399.419862
Nuclear repulsion energy	62.710161

	O1	Na2	Na3
O1		2.0130	2.0130
Na2	2.0130		3.8938
Na3	2.0130	3.8938

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

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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