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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	-399.801745
Energy at 298.15K
HF Energy	-399.801745
Nuclear repulsion energy	62.848440

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	351	338	0.00
2	Σ_u	680	655	79.65
3	Π_u	36i	34i	106.93
3	Π_u	36i	34i	106.93

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	1.991
Na3	0.000	0.000	-1.991

	O1	Na2	Na3
O1		1.9913	1.9913
Na2	1.9913		3.9826
Na3	1.9913	3.9826

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

using model chemistry: B3LYP/6-31+G**

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	-399.801763
Energy at 298.15K	-399.803167
HF Energy	-399.801763
Nuclear repulsion energy	62.923525

Number	Element	Mulliken
1	O	-1.368
2	Na	0.684
3	Na	0.684

<r²>	93.281
(<r²>)^1/2	9.658

	O1	Na2	Na3
O1		1.9912	1.9912
Na2	1.9912		3.9649
Na3	1.9912	3.9649

Number	Element	Mulliken
1	O	-1.365
2	Na	0.682
3	Na	0.682

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

using model chemistry: B3LYP/6-31+G**

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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