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	hartrees
Energy at 0K	-588.118837
Energy at 298.15K	-588.121591
HF Energy	-588.118837
Nuclear repulsion energy	255.517862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1245	1231	500.02
2	A₁	946	935	111.20
3	A₁	673	666	0.10
4	A₁	333	329	44.56
5	A₁	196	194	22.79
6	A₂	108	107	0.00
7	B₁	812	803	7.09
8	B₁	106	105	50.76
9	B₂	1489	1473	685.89
10	B₂	703	695	2.87
11	B₂	359	355	30.17
12	B₂	359	355	76.65

Atom	y (Å)	z (Å)
C1	0.000	-0.564
O2	0.000	0.802
O3	1.133	-1.171
O4	-1.133	-1.171
Na5	2.180	0.713
Na6	-2.180	0.713

	C1	O2	O3	O4	Na5	Na6
C1		1.3657	1.2856	1.2856	2.5261	2.5261
O2	1.3657		2.2751	2.2751	2.1814	2.1814
O3	1.2856	2.2751		2.2666	2.1551	3.8111
O4	1.2856	2.2751	2.2666		3.8111	2.1551
Na5	2.5261	2.1814	2.1551	3.8111		4.3591
Na6	2.5261	2.1814	3.8111	2.1551	4.3591

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	Na5	87.668	C1	O2	Na6	87.668
C1	O3	Na5	90.869	C1	O4	Na6	90.869
O2	C1	O3	118.176	O2	C1	O4	118.176
O2	Na5	O3	63.287	O2	Na6	O4	63.287
O3	C1	O4	123.649	Na5	O2	Na6	175.337

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

using model chemistry: PBEPBEultrafine/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	0.968
2	O	-0.770
3	O	-0.659
4	O	-0.659
5	Na	0.560
6	Na	0.560

	x	y	z	Total
	0.000	0.000	8.190	8.190
CHELPG
AIM
ESP

<r²>	180.650
(<r²>)^1/2	13.441

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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