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	hartrees
Energy at 0K	-588.531434
Energy at 298.15K	-588.534329
HF Energy	-588.531434
Nuclear repulsion energy	258.086396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1346	1289	590.55
2	A₁	1020	978	94.99
3	A₁	713	683	0.54
4	A₁	347	332	51.62
5	A₁	203	194	25.02
6	A₂	110	105	0.00
7	B₁	871	834	15.87
8	B₁	112	107	52.66
9	B₂	1585	1518	768.69
10	B₂	742	711	6.84
11	B₂	374	358	43.47
12	B₂	370	354	69.67

Atom	y (Å)	z (Å)
C1	0.000	-0.558
O2	0.000	0.786
O3	1.121	-1.155
O4	-1.121	-1.155
Na5	2.166	0.707
Na6	-2.166	0.707

	C1	O2	O3	O4	Na5	Na6
C1		1.3441	1.2701	1.2701	2.5081	2.5081
O2	1.3441		2.2419	2.2419	2.1675	2.1675
O3	1.2701	2.2419		2.2414	2.1354	3.7776
O4	1.2701	2.2419	2.2414		3.7776	2.1354
Na5	2.5081	2.1675	2.1354	3.7776		4.3321
Na6	2.5081	2.1675	3.7776	2.1354	4.3321

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	Na5	87.894	C1	O2	Na6	87.894
C1	O3	Na5	91.239	C1	O4	Na6	91.239
O2	C1	O3	118.070	O2	C1	O4	118.070
O2	Na5	O3	62.797	O2	Na6	O4	62.797
O3	C1	O4	123.860	Na5	O2	Na6	175.788

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

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	0.965
2	O	-0.895
3	O	-0.736
4	O	-0.736
5	Na	0.701
6	Na	0.701

	x	y	z	Total
	0.000	0.000	8.506	8.506
CHELPG
AIM
ESP

<r²>	177.327
(<r²>)^1/2	13.316

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

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