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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	-399.757795
Energy at 298.15K
HF Energy	-399.757795
Nuclear repulsion energy	62.817606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	356	341	0.00
2	Σ_u	683	654	96.21
3	Π_u	40i	39i	111.84
3	Π_u	40i	39i	111.84

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	1.992
Na3	0.000	0.000	-1.992

	O1	Na2	Na3
O1		1.9923	1.9923
Na2	1.9923		3.9846
Na3	1.9923	3.9846

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-399.757829
Energy at 298.15K	-399.759244
HF Energy	-399.757829
Nuclear repulsion energy	62.925557

Number	Element	Mulliken
1	O	-1.394
2	Na	0.697
3	Na	0.697

<r²>	92.898
(<r²>)^1/2	9.638

	O1	Na2	Na3
O1		1.9925	1.9925
Na2	1.9925		3.9565
Na3	1.9925	3.9565

Number	Element	Mulliken
1	O	-1.402
2	Na	0.701
3	Na	0.701

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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