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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	-394.183275
Energy at 298.15K
HF Energy	-394.161484
Nuclear repulsion energy	70.275349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	595	595	0.00
2	Σ_u	1085	1085	137.80
3	Π_u	200i	200i	68.35
3	Π_u	200i	200i	68.35

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		1.7809	1.7809
Na2	1.7809		3.5617
Na3	1.7809	3.5617

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

using model chemistry: B2PLYP/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	-394.212992
Energy at 298.15K	-394.214987
HF Energy	-394.180778
Nuclear repulsion energy	74.194915

Number	Element	Mulliken
1	O	-0.735
2	Na	0.368
3	Na	0.368

<r²>	74.339
(<r²>)^1/2	8.622

	O1	Na2	Na3
O1		1.8487	1.8487
Na2	1.8487		2.6885
Na3	1.8487	2.6885

Number	Element	Mulliken
1	O	-0.609
2	Na	0.304
3	Na	0.304

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

using model chemistry: B2PLYP/STO-3G

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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