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	hartrees
Energy at 0K	-588.460313
Energy at 298.15K	-588.463195
HF Energy	-588.460313
Nuclear repulsion energy	257.565616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1349	1292	593.39
2	A₁	1014	972	84.23
3	A₁	705	676	0.81
4	A₁	347	333	52.59
5	A₁	203	195	25.25
6	A₂	113	108	0.00
7	B₁	860	824	15.31
8	B₁	109	104	53.88
9	B₂	1587	1521	745.78
10	B₂	736	706	7.08
11	B₂	373	357	84.21
12	B₂	366	350	31.22

Atom	y (Å)	z (Å)
C1	0.000	-0.557
O2	0.000	0.792
O3	1.127	-1.157
O4	-1.127	-1.157
Na5	2.167	0.706
Na6	-2.167	0.706

	C1	O2	O3	O4	Na5	Na6
C1		1.3487	1.2764	1.2764	2.5084	2.5084
O2	1.3487		2.2511	2.2511	2.1692	2.1692
O3	1.2764	2.2511		2.2531	2.1338	3.7842
O4	1.2764	2.2511	2.2531		3.7842	2.1338
Na5	2.5084	2.1692	2.1338	3.7842		4.3349
Na6	2.5084	2.1692	3.7842	2.1338	4.3349

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	Na5	87.723	C1	O2	Na6	87.723
C1	O3	Na5	91.153	C1	O4	Na6	91.153
O2	C1	O3	118.044	O2	C1	O4	118.044
O2	Na5	O3	63.080	O2	Na6	O4	63.080
O3	C1	O4	123.911	Na5	O2	Na6	175.446

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

using model chemistry: mPW1PW91/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	0.933
2	O	-1.035
3	O	-0.733
4	O	-0.733
5	Na	0.783
6	Na	0.783

	x	y	z	Total
	0.000	0.000	8.559	8.559
CHELPG
AIM
ESP

<r²>	177.823
(<r²>)^1/2	13.335

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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