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	hartrees
Energy at 0K	-588.045836
Energy at 298.15K	-588.048576
HF Energy	-588.045836
Nuclear repulsion energy	255.049512

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1248	1241	507.99
2	A₁	942	936	99.17
3	A₁	665	661	0.25
4	A₁	333	331	44.93
5	A₁	198	196	23.40
6	A₂	110	109	0.00
7	B₁	802	797	6.41
8	B₁	105	105	51.97
9	B₂	1493	1484	671.39
10	B₂	698	693	3.05
11	B₂	359	357	108.37
12	B₂	351	349	0.00

Atom	y (Å)	z (Å)
C1	0.000	-0.563
O2	0.000	0.807
O3	1.139	-1.173
O4	-1.139	-1.173
Na5	2.179	0.713
Na6	-2.179	0.713

	C1	O2	O3	O4	Na5	Na6
C1		1.3703	1.2920	1.2920	2.5257	2.5257
O2	1.3703		2.2844	2.2844	2.1814	2.1814
O3	1.2920	2.2844		2.2781	2.1541	3.8171
O4	1.2920	2.2844	2.2781		3.8171	2.1541
Na5	2.5257	2.1814	2.1541	3.8171		4.3588
Na6	2.5257	2.1814	3.8171	2.1541	4.3588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	Na5	87.534	C1	O2	Na6	87.534
C1	O3	Na5	90.717	C1	O4	Na6	90.717
O2	C1	O3	118.163	O2	C1	O4	118.163
O2	Na5	O3	63.587	O2	Na6	O4	63.587
O3	C1	O4	123.675	Na5	O2	Na6	175.067

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

using model chemistry: PBEPBEultrafine/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	0.907
2	O	-1.072
3	O	-0.682
4	O	-0.682
5	Na	0.764
6	Na	0.764

	x	y	z	Total
	0.000	0.000	8.249	8.249
CHELPG
AIM
ESP

<r²>	181.065
(<r²>)^1/2	13.456

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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