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	hartrees
Energy at 0K	-588.135911
Energy at 298.15K	-588.138814
HF Energy	-588.135911
Nuclear repulsion energy	258.194630

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1347	1296	590.35
2	A₁	1021	982	94.19
3	A₁	712	685	0.65
4	A₁	348	335	51.23
5	A₁	205	197	24.74
6	A₂	110	106	0.00
7	B₁	869	836	15.27
8	B₁	111	107	52.46
9	B₂	1587	1526	767.36
10	B₂	743	714	6.74
11	B₂	376	362	21.00
12	B₂	372	358	91.96

Atom	y (Å)	z (Å)
C1	0.000	-0.557
O2	0.000	0.787
O3	1.121	-1.155
O4	-1.121	-1.155
Na5	2.164	0.706
Na6	-2.164	0.706

	C1	O2	O3	O4	Na5	Na6
C1		1.3443	1.2706	1.2706	2.5055	2.5055
O2	1.3443		2.2428	2.2428	2.1653	2.1653
O3	1.2706	2.2428		2.2419	2.1336	3.7754
O4	1.2706	2.2428	2.2419		3.7754	2.1336
Na5	2.5055	2.1653	2.1336	3.7754		4.3275
Na6	2.5055	2.1653	3.7754	2.1336	4.3275

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	Na5	87.852	C1	O2	Na6	87.852
C1	O3	Na5	91.172	C1	O4	Na6	91.172
O2	C1	O3	118.087	O2	C1	O4	118.087
O2	Na5	O3	62.890	O2	Na6	O4	62.890
O3	C1	O4	123.826	Na5	O2	Na6	175.703

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

using model chemistry: PBE1PBE/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	0.921
2	O	-0.869
3	O	-0.701
4	O	-0.701
5	Na	0.674
6	Na	0.674

	x	y	z	Total
	0.000	0.000	8.475	8.475
CHELPG
AIM
ESP

<r²>	177.175
(<r²>)^1/2	13.311

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

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