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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	-399.753766
Energy at 298.15K
HF Energy	-399.753766
Nuclear repulsion energy	62.668905

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	341	339	0.00
2	Σ_u	658	653	57.13
3	Π_u	93i	92i	20.63
3	Π_u	93i	92i	20.63

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	1.997
Na3	0.000	0.000	-1.997

	O1	Na2	Na3
O1		1.9970	1.9970
Na2	1.9970		3.9940
Na3	1.9970	3.9940

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

using model chemistry: BLYP/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	-399.754673
Energy at 298.15K	-399.756088
HF Energy	-399.754673
Nuclear repulsion energy	63.040096

Number	Element	Mulliken
1	O	-0.778
2	Na	0.389
3	Na	0.389

<r²>	96.274
(<r²>)^1/2	9.812

	O1	Na2	Na3
O1		2.0154	2.0154
Na2	2.0154		3.8051
Na3	2.0154	3.8051

Number	Element	Mulliken
1	O	-0.752
2	Na	0.376
3	Na	0.376

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

using model chemistry: BLYP/6-31G

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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