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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	-394.526391
Energy at 298.15K
HF Energy	-394.526391
Nuclear repulsion energy	70.264868

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	604	604	0.00
2	Σ_u	1104	1104	156.14
3	Π_u	204i	204i	80.57
3	Π_u	204i	204i	80.57

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	1.781
Na3	0.000	0.000	-1.781

	O1	Na2	Na3
O1		1.7811	1.7811
Na2	1.7811		3.5622
Na3	1.7811	3.5622

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

using model chemistry: M06-2X/STO-3G

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	-394.548531
Energy at 298.15K	-394.550534
HF Energy	-394.548531
Nuclear repulsion energy	74.411092

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

<r²>	74.242
(<r²>)^1/2	8.616

	O1	Na2	Na3
O1		1.8379	1.8379
Na2	1.8379		2.6977
Na3	1.8379	2.6977

Number	Element	Mulliken
1	O	-0.645
2	Na	0.322
3	Na	0.322

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

using model chemistry: M06-2X/STO-3G

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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