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	hartrees
Energy at 0K	-463.804162
Energy at 298.15K	-463.806089
HF Energy	-463.804162
Nuclear repulsion energy	190.536897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1874	1874	476.03
2	A₁	947	947	77.51
3	A₁	840	840	21.34
4	A₁	538	538	100.01
5	B₁	832	832	18.39
6	B₁	167	167	45.81
7	B₂	1086	1086	577.74
8	B₂	697	697	0.11
9	B₂	513	513	3.32

Atom	y (Å)	z (Å)
C1	0.000	-0.698
O2	0.000	-1.896
Mg3	0.000	1.519
O4	1.131	0.070
O5	-1.131	0.070

	C1	O2	Mg3	O4	O5
C1		1.1980	2.2168	1.3670	1.3670
O2	1.1980		3.4148	2.2679	2.2679
Mg3	2.2168	3.4148		1.8383	1.8383
O4	1.3670	2.2679	1.8383		2.2621
O5	1.3670	2.2679	1.8383	2.2621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	Mg3	86.194	C1	O5	Mg3	86.194
O2	C1	O4	124.167	O2	C1	O5	124.167
O4	C1	O5	111.666	O4	Mg3	O5	75.945

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

using model chemistry: wB97X-D/6-31G(2df,p)

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	0.579
2	O	-0.400
3	Mg	0.930
4	O	-0.554
5	O	-0.554

	x	y	z	Total
	0.000	0.000	11.540	11.540
CHELPG
AIM
ESP

<r²>	96.396
(<r²>)^1/2	9.818

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

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

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