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	hartrees
Energy at 0K	-278.794579
Energy at 298.15K	-278.796979
HF Energy	-278.794579
Nuclear repulsion energy	148.690370

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1270	1254	463.30
2	A₁	940	928	132.05
3	A₁	710	701	25.14
4	A₁	582	575	75.42
5	A₁	407	403	35.14
6	A₂	171	169	0.00
7	B₁	810	800	16.00
8	B₁	169	167	129.86
9	B₂	1586	1567	615.19
10	B₂	772	763	100.23
11	B₂	583	576	169.82
12	B₂	516	510	21.58

Atom	y (Å)	z (Å)
C1	0.000	-0.233
O2	0.000	1.130
O3	1.138	-0.807
O4	-1.138	-0.807
Li5	1.816	0.880
Li6	-1.816	0.880

	C1	O2	O3	O4	Li5	Li6
C1		1.3633	1.2748	1.2748	2.1296	2.1296
O2	1.3633		2.2470	2.2470	1.8329	1.8329
O3	1.2748	2.2470		2.2762	1.8180	3.4017
O4	1.2748	2.2470	2.2762		3.4017	1.8180
Li5	2.1296	1.8329	1.8180	3.4017		3.6315
Li6	2.1296	1.8329	3.4017	1.8180	3.6315

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	Li5	82.146	C1	O2	Li6	82.146
C1	O3	Li5	85.111	C1	O4	Li6	85.111
O2	C1	O3	116.774	O2	C1	O4	116.774
O3	C1	O4	126.453

All results from a given calculation for Li₂CO₃ (Lithium Carbonate)

using model chemistry: PBEPBE/Def2TZVPP

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	0.422
2	O	-0.733
3	O	-0.521
4	O	-0.521
5	Li	0.676
6	Li	0.676

	x	y	z	Total
	0.000	0.000	6.095	6.095
CHELPG
AIM
ESP

<r²>	79.625
(<r²>)^1/2	8.923

All results from a given calculation for Li2CO3 (Lithium Carbonate)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for Li₂CO₃ (Lithium Carbonate)