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	hartrees
Energy at 0K	-588.022227
Energy at 298.15K	-588.025012
HF Energy	-588.022227
Nuclear repulsion energy	255.450877

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1250	1243	481.53
2	A₁	933	928	118.36
3	A₁	663	659	0.30
4	A₁	336	334	30.54
5	A₁	203	202	18.89
6	A₂	118	117	0.00
7	B₁	796	791	8.18
8	B₁	114	114	51.05
9	B₂	1529	1520	725.91
10	B₂	701	697	2.73
11	B₂	370	368	74.03
12	B₂	354	352	31.05

Atom	y (Å)	z (Å)
C1	0.000	-0.571
O2	0.000	0.807
O3	1.139	-1.176
O4	-1.139	-1.176
Na5	2.166	0.718
Na6	-2.166	0.718

	C1	O2	O3	O4	Na5	Na6
C1		1.3780	1.2893	1.2893	2.5209	2.5209
O2	1.3780		2.2863	2.2863	2.1683	2.1683
O3	1.2893	2.2863		2.2777	2.1543	3.8092
O4	1.2893	2.2863	2.2777		3.8092	2.1543
Na5	2.5209	2.1683	2.1543	3.8092		4.3329
Na6	2.5209	2.1683	3.8092	2.1543	4.3329

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	Na5	87.648	C1	O2	Na6	87.648
C1	O3	Na5	90.532	C1	O4	Na6	90.532
O2	C1	O3	117.956	O2	C1	O4	117.956
O2	Na5	O3	63.863	O2	Na6	O4	63.863
O3	C1	O4	124.087	Na5	O2	Na6	175.296

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	0.300
2	O	-0.484
3	O	-0.375
4	O	-0.375
5	Na	0.467
6	Na	0.467

	x	y	z	Total
	0.000	0.000	7.697	7.697
CHELPG
AIM
ESP

<r²>	180.099
(<r²>)^1/2	13.420

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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