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	hartrees
Energy at 0K	-588.113177
Energy at 298.15K	-588.115931
HF Energy	-588.113177
Nuclear repulsion energy	255.220022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1245	1237	485.89
2	A₁	943	936	114.66
3	A₁	674	669	0.05
4	A₁	334	331	38.03
5	A₁	196	195	20.97
6	A₂	110	109	0.00
7	B₁	812	806	7.08
8	B₁	106	105	50.50
9	B₂	1498	1488	689.38
10	B₂	704	700	2.52
11	B₂	359	357	80.15
12	B₂	358	355	27.87

Atom	y (Å)	z (Å)
C1	0.000	-0.565
O2	0.000	0.802
O3	1.133	-1.173
O4	-1.133	-1.173
Na5	2.183	0.715
Na6	-2.183	0.715

	C1	O2	O3	O4	Na5	Na6
C1		1.3674	1.2852	1.2852	2.5308	2.5308
O2	1.3674		2.2766	2.2766	2.1850	2.1850
O3	1.2852	2.2766		2.2651	2.1603	3.8154
O4	1.2852	2.2766	2.2651		3.8154	2.1603
Na5	2.5308	2.1850	2.1603	3.8154		4.3665
Na6	2.5308	2.1850	3.8154	2.1603	4.3665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	Na5	87.708	C1	O2	Na6	87.708
C1	O3	Na5	90.891	C1	O4	Na6	90.891
O2	C1	O3	118.211	O2	C1	O4	118.211
O2	Na5	O3	63.190	O2	Na6	O4	63.190
O3	C1	O4	123.578	Na5	O2	Na6	175.416

All results from a given calculation for Na₂CO₃ (Sodium Carbonate)

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.620
2	O	-0.555
3	O	-0.428
4	O	-0.428
5	Na	0.395
6	Na	0.395

	x	y	z	Total
	0.000	0.000	7.978	7.978
CHELPG
AIM
ESP

<r²>	180.994
(<r²>)^1/2	13.453

All results from a given calculation for Na2CO3 (Sodium Carbonate)

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

All results from a given calculation for Na₂CO₃ (Sodium Carbonate)