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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	-398.860764
Energy at 298.15K
HF Energy	-398.551950
Nuclear repulsion energy	61.140067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	326	310	0.00
2	Σ_u	612	581	104.78
3	Π_u	7i	7i	100.84
3	Π_u	7i	7i	100.84

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	2.047
Na3	0.000	0.000	-2.047

	O1	Na2	Na3
O1		2.0469	2.0469
Na2	2.0469		4.0939
Na3	2.0469	4.0939

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

using model chemistry: MP2/cc-pVTZ

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	-398.860765
Energy at 298.15K	-398.862038
HF Energy	-398.551815
Nuclear repulsion energy	61.176265

	O1	Na2	Na3
O1		2.0472	2.0472
Na2	2.0472		4.0832
Na3	2.0472	4.0832

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

using model chemistry: MP2/cc-pVTZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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