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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D*H	¹Σ_g
1	2	no	C2V	¹A₁

	hartrees
Energy at 0K	-399.485908
Energy at 298.15K
HF Energy	-399.391770
Nuclear repulsion energy	62.440944

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	336	336	0.00
2	Σ_u	649	649	61.07
3	Π_u	18i	18i	91.19
3	Π_u	18i	18i	91.19

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	2.004
Na3	0.000	0.000	-2.004

	O1	Na2	Na3
O1		2.0043	2.0043
Na2	2.0043		4.0086
Na3	2.0043	4.0086

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

using model chemistry: B2PLYP=FULLultrafine/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	-399.485913
Energy at 298.15K
HF Energy	-399.391581
Nuclear repulsion energy	62.553613

	O1	Na2	Na3
O1		2.0041	2.0041
Na2	2.0041		3.9817
Na3	2.0041	3.9817

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

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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