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	hartrees
Energy at 0K	-588.506996
Energy at 298.15K	-588.509884
HF Energy	-588.506996
Nuclear repulsion energy	257.387272

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1343	1282	616.25
2	A₁	1014	968	113.24
3	A₁	711	678	0.25
4	A₁	343	328	49.64
5	A₁	198	189	26.05
6	A₂	117	112	0.00
7	B₁	860	821	24.29
8	B₁	119	113	60.17
9	B₂	1608	1534	791.69
10	B₂	746	712	6.59
11	B₂	371	354	106.27
12	B₂	362	345	4.64

Atom	y (Å)	z (Å)
C1	0.000	-0.570
O2	0.000	0.780
O3	1.123	-1.159
O4	-1.123	-1.159
Na5	2.172	0.715
Na6	-2.172	0.715

	C1	O2	O3	O4	Na5	Na6
C1		1.3497	1.2686	1.2686	2.5233	2.5233
O2	1.3497		2.2411	2.2411	2.1729	2.1729
O3	1.2686	2.2411		2.2464	2.1476	3.7908
O4	1.2686	2.2411	2.2464		3.7908	2.1476
Na5	2.5233	2.1729	2.1476	3.7908		4.3439
Na6	2.5233	2.1729	3.7908	2.1476	4.3439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	Na5	88.278	C1	O2	Na6	88.278
C1	O3	Na5	91.532	C1	O4	Na6	91.532
O2	C1	O3	117.700	O2	C1	O4	117.700
O2	Na5	O3	62.490	O2	Na6	O4	62.490
O3	C1	O4	124.600	Na5	O2	Na6	176.556

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

using model chemistry: mPW1PW91/TZVP

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	0.469
2	O	-0.883
3	O	-0.645
4	O	-0.645
5	Na	0.852
6	Na	0.852

	x	y	z	Total
	0.000	0.000	8.839	8.839
CHELPG
AIM
ESP

<r²>	178.283
(<r²>)^1/2	13.352

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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