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State	Conformation	minimum conformation	conformer description	state description
1	1	no	D*H	¹Σ_g
1	2	no	C2V	¹A₁

	hartrees
Energy at 0K	-399.775593
Energy at 298.15K	-399.776636
HF Energy	-399.775593
Nuclear repulsion energy	63.287178

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	386	370	0.00
2	Σ_u	737	706	105.74
3	Π_u	38	36	84.31
3	Π_u	38	36	84.31

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	1.978
Na3	0.000	0.000	-1.978

	O1	Na2	Na3
O1		1.9775	1.9775
Na2	1.9775		3.9550
Na3	1.9775	3.9550

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

using model chemistry: B1B95/6-311G*

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	-399.775064
Energy at 298.15K
HF Energy	-399.775064
Nuclear repulsion energy	63.810068

Number	Element	Mulliken
1	O	-0.868
2	Na	0.434
3	Na	0.434

<r²>	92.375
(<r²>)^1/2	9.611

	O1	Na2	Na3
O1		1.9799	1.9799
Na2	1.9799		3.9598
Na3	1.9799	3.9598

Number	Element	Mulliken
1	O	-0.856
2	Na	0.428
3	Na	0.428

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

using model chemistry: B1B95/6-311G*

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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