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	hartrees
Energy at 0K	-588.646159
Energy at 298.15K	-588.649025
HF Energy	-588.646159
Nuclear repulsion energy	257.293232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1298	1256	561.10
2	A₁	989	956	112.12
3	A₁	702	679	0.09
4	A₁	346	334	49.75
5	A₁	199	193	24.67
6	A₂	113	109	0.00
7	B₁	855	827	15.10
8	B₁	113	109	52.05
9	B₂	1540	1490	756.03
10	B₂	733	709	5.31
11	B₂	372	360	89.42
12	B₂	366	354	22.68

Atom	y (Å)	z (Å)
C1	0.000	-0.562
O2	0.000	0.792
O3	1.126	-1.161
O4	-1.126	-1.161
Na5	2.168	0.709
Na6	-2.168	0.709

	C1	O2	O3	O4	Na5	Na6
C1		1.3535	1.2750	1.2750	2.5131	2.5131
O2	1.3535		2.2536	2.2536	2.1696	2.1696
O3	1.2750	2.2536		2.2513	2.1408	3.7875
O4	1.2750	2.2536	2.2513		3.7875	2.1408
Na5	2.5131	2.1696	2.1408	3.7875		4.3361
Na6	2.5131	2.1696	3.7875	2.1408	4.3361

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	Na5	87.822	C1	O2	Na6	87.822
C1	O3	Na5	91.125	C1	O4	Na6	91.125
O2	C1	O3	118.013	O2	C1	O4	118.013
O2	Na5	O3	63.040	O2	Na6	O4	63.040
O3	C1	O4	123.973	Na5	O2	Na6	175.644

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

using model chemistry: B3LYP/aug-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	1.000
2	O	-0.837
3	O	-0.696
4	O	-0.696
5	Na	0.615
6	Na	0.615

	x	y	z	Total
	0.000	0.000	8.410	8.410
CHELPG
AIM
ESP

<r²>	178.397
(<r²>)^1/2	13.357

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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