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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	-399.593326
Energy at 298.15K
HF Energy	-399.412789
Nuclear repulsion energy	62.704889

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	351	351	0.00
2	Σ_u	669	669	63.73
3	Π_u	46i	46i	52.86
3	Π_u	46i	46i	52.84

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
Na2	0.000	0.000	1.996
Na3	0.000	0.000	-1.996

	O1	Na2	Na3
O1		1.9959	1.9959
Na2	1.9959		3.9917
Na3	1.9959	3.9917

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

using model chemistry: B2PLYP=FULL/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	-399.593685
Energy at 298.15K	-399.595105
HF Energy	-399.410990
Nuclear repulsion energy	63.169213

	O1	Na2	Na3
O1		2.0110	2.0110
Na2	2.0110		3.7986
Na3	2.0110	3.7986

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

using model chemistry: B2PLYP=FULL/6-311G*

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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