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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	-399.539929
Energy at 298.15K	-399.540856
HF Energy	-399.539929
Nuclear repulsion energy	62.497925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	342	342	0.00
2	Σ_u	652	652	50.81
3	Π_u	28	28	68.99
3	Π_u	28	28	68.99

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	2.002
Na3	0.000	0.000	-2.002

	O1	Na2	Na3
O1		2.0025	2.0025
Na2	2.0025		4.0049
Na3	2.0025	4.0049

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

using model chemistry: PBEPBE/cc-pCVTZ

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	-399.539984
Energy at 298.15K	-399.541391
HF Energy	-399.539984
Nuclear repulsion energy	62.762745

Number	Element	Mulliken
1	O	-0.750
2	Na	0.375
3	Na	0.375

<r²>	94.913
(<r²>)^1/2	9.742

	O1	Na2	Na3
O1		2.0097	2.0097
Na2	2.0097		3.8997
Na3	2.0097	3.8997

Number	Element	Mulliken
1	O	-0.738
2	Na	0.369
3	Na	0.369

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

using model chemistry: PBEPBE/cc-pCVTZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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