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	hartrees
Energy at 0K	-588.570188
Energy at 298.15K	-588.573035
HF Energy	-588.570188
Nuclear repulsion energy	256.756354

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1300	1261	568.66
2	A₁	982	953	99.67
3	A₁	693	672	0.23
4	A₁	345	335	50.52
5	A₁	201	196	24.81
6	A₂	114	111	0.00
7	B₁	842	817	14.15
8	B₁	109	106	53.20
9	B₂	1543	1497	736.04
10	B₂	726	704	5.37
11	B₂	370	359	108.43
12	B₂	361	351	5.55

Atom	y (Å)	z (Å)
C1	0.000	-0.561
O2	0.000	0.797
O3	1.132	-1.163
O4	-1.132	-1.163
Na5	2.169	0.709
Na6	-2.169	0.709

	C1	O2	O3	O4	Na5	Na6
C1		1.3585	1.2816	1.2816	2.5136	2.5136
O2	1.3585		2.2630	2.2630	2.1707	2.1707
O3	1.2816	2.2630		2.2637	2.1397	3.7945
O4	1.2816	2.2630	2.2637		3.7945	2.1397
Na5	2.5136	2.1707	2.1397	3.7945		4.3379
Na6	2.5136	2.1707	3.7945	2.1397	4.3379

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	Na5	87.673	C1	O2	Na6	87.673
C1	O3	Na5	91.016	C1	O4	Na6	91.016
O2	C1	O3	117.977	O2	C1	O4	117.977
O2	Na5	O3	63.334	O2	Na6	O4	63.334
O3	C1	O4	124.046	Na5	O2	Na6	175.347

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

using model chemistry: B3LYPultrafine/aug-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	0.905
2	O	-1.054
3	O	-0.694
4	O	-0.694
5	Na	0.769
6	Na	0.769

	x	y	z	Total
	0.000	0.000	8.466	8.466
CHELPG
AIM
ESP

<r²>	178.903
(<r²>)^1/2	13.375

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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