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	hartrees
Energy at 0K	-463.947058
Energy at 298.15K	-463.948908
HF Energy	-463.947058
Nuclear repulsion energy	188.682700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1761	1709	445.42
2	A₁	901	875	72.46
3	A₁	817	793	10.22
4	A₁	526	510	87.75
5	B₁	794	770	12.59
6	B₁	169	164	39.30
7	B₂	996	966	550.78
8	B₂	666	646	0.01
9	B₂	480	466	1.31

Atom	y (Å)	z (Å)
C1	0.000	-0.704
O2	0.000	-1.914
Mg3	0.000	1.537
O4	1.140	0.068
O5	-1.140	0.068

	C1	O2	Mg3	O4	O5
C1		1.2106	2.2413	1.3770	1.3770
O2	1.2106		3.4519	2.2871	2.2871
Mg3	2.2413	3.4519		1.8599	1.8599
O4	1.3770	2.2871	1.8599		2.2806
O5	1.3770	2.2871	1.8599	2.2806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	Mg3	86.282	C1	O5	Mg3	86.282
O2	C1	O4	124.097	O2	C1	O5	124.097
O4	C1	O5	111.807	O4	Mg3	O5	75.630

All results from a given calculation for MgCO₃ (Magnesium Carbonate)

using model chemistry: B3LYPultrafine/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	0.707
2	O	-0.504
3	Mg	1.370
4	O	-0.787
5	O	-0.787

	x	y	z	Total
	0.000	0.000	11.630	11.630
CHELPG
AIM
ESP

<r²>	98.873
(<r²>)^1/2	9.944

All results from a given calculation for MgCO3 (Magnesium Carbonate)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for MgCO₃ (Magnesium Carbonate)