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	hartrees
Energy at 0K	-463.616098
Energy at 298.15K	-463.617807
HF Energy	-463.616098
Nuclear repulsion energy	187.994925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1709	1690	353.35
2	A₁	865	855	58.56
3	A₁	787	778	4.19
4	A₁	505	499	71.45
5	B₁	761	753	5.60
6	B₁	159	157	35.49
7	B₂	898	888	540.86
8	B₂	634	627	1.23
9	B₂	434	429	3.16

Atom	y (Å)	z (Å)
C1	0.000	-0.700
O2	0.000	-1.915
Mg3	0.000	1.537
O4	1.152	0.067
O5	-1.152	0.067

	C1	O2	Mg3	O4	O5
C1		1.2141	2.2378	1.3844	1.3844
O2	1.2141		3.4519	2.2922	2.2922
Mg3	2.2378	3.4519		1.8681	1.8681
O4	1.3844	2.2922	1.8681		2.3045
O5	1.3844	2.2922	1.8681	2.3045

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	Mg3	85.580	C1	O5	Mg3	85.580
O2	C1	O4	123.664	O2	C1	O5	123.664
O4	C1	O5	112.672	O4	Mg3	O5	76.167

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

using model chemistry: PBEPBEultrafine/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	0.539
2	O	-0.427
3	Mg	0.830
4	O	-0.471
5	O	-0.471

	x	y	z	Total
	0.000	0.000	10.956	10.956
CHELPG
AIM
ESP

<r²>	99.402
(<r²>)^1/2	9.970

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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