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	hartrees
Energy at 0K	-463.570093
Energy at 298.15K	-463.571682
HF Energy	-463.570093
Nuclear repulsion energy	186.964472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1739	1723	289.81
2	A₁	859	851	47.11
3	A₁	780	773	2.03
4	A₁	504	500	57.04
5	B₁	755	748	4.98
6	B₁	154	153	35.67
7	B₂	838	830	531.43
8	B₂	614	609	10.69
9	B₂	360	356	42.83

Atom	y (Å)	z (Å)
C1	0.000	-0.708
O2	0.000	-1.921
Mg3	0.000	1.555
O4	1.156	0.059
O5	-1.156	0.059

	C1	O2	Mg3	O4	O5
C1		1.2126	2.2635	1.3871	1.3871
O2	1.2126		3.4761	2.2924	2.2924
Mg3	2.2635	3.4761		1.8905	1.8905
O4	1.3871	2.2924	1.8905		2.3111
O5	1.3871	2.2924	1.8905	2.3111

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	Mg3	85.905	C1	O5	Mg3	85.905
O2	C1	O4	123.584	O2	C1	O5	123.584
O4	C1	O5	112.832	O4	Mg3	O5	75.358

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

using model chemistry: PBEPBE/6-311G**

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	0.487
2	O	-0.323
3	Mg	0.805
4	O	-0.485
5	O	-0.485

	x	y	z	Total
	0.000	0.000	10.523	10.523
CHELPG
AIM
ESP

<r²>	100.149
(<r²>)^1/2	10.007

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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