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	hartrees
Energy at 0K	-588.420660
Energy at 298.15K	-588.423597
HF Energy	-588.420660
Nuclear repulsion energy	259.203500

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1352	1291	532.49
2	A₁	1018	972	95.47
3	A₁	714	681	1.12
4	A₁	358	342	41.69
5	A₁	214	204	20.53
6	A₂	114	108	0.00
7	B₁	868	828	16.46
8	B₁	113	108	49.82
9	B₂	1613	1540	756.51
10	B₂	745	711	8.93
11	B₂	386	369	26.58
12	B₂	377	360	89.47

Atom	y (Å)	z (Å)
C1	0.000	-0.551
O2	0.000	0.796
O3	1.120	-1.149
O4	-1.120	-1.149
Na5	2.152	0.696
Na6	-2.152	0.696

	C1	O2	O3	O4	Na5	Na6
C1		1.3475	1.2697	1.2697	2.4872	2.4872
O2	1.3475		2.2446	2.2446	2.1543	2.1543
O3	1.2697	2.2446		2.2407	2.1135	3.7564
O4	1.2697	2.2446	2.2407		3.7564	2.1135
Na5	2.4872	2.1543	2.1135	3.7564		4.3039
Na6	2.4872	2.1543	3.7564	2.1135	4.3039

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	Na5	87.330	C1	O2	Na6	87.330
C1	O3	Na5	91.144	C1	O4	Na6	91.144
O2	C1	O3	118.072	O2	C1	O4	118.072
O2	Na5	O3	63.454	O2	Na6	O4	63.454
O3	C1	O4	123.857	Na5	O2	Na6	174.660

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	0.492
2	O	-0.563
3	O	-0.509
4	O	-0.509
5	Na	0.544
6	Na	0.544

	x	y	z	Total
	0.000	0.000	7.817	7.817
CHELPG
AIM
ESP

<r²>	175.499
(<r²>)^1/2	13.248

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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