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	hartrees
Energy at 0K	-463.584361
Energy at 298.15K	-463.586261
HF Energy	-463.584361
Nuclear repulsion energy	189.558622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1798	1730	467.72
2	A₁	934	899	72.76
3	A₁	828	797	12.87
4	A₁	534	514	93.01
5	B₁	812	782	13.20
6	B₁	169	163	41.11
7	B₂	1059	1019	574.70
8	B₂	683	657	0.90
9	B₂	490	471	2.74

Atom	y (Å)	z (Å)
C1	0.000	-0.698
O2	0.000	-1.906
Mg3	0.000	1.532
O4	1.134	0.066
O5	-1.134	0.066

	C1	O2	Mg3	O4	O5
C1		1.2081	2.2304	1.3674	1.3674
O2	1.2081		3.4385	2.2751	2.2751
Mg3	2.2304	3.4385		1.8534	1.8534
O4	1.3674	2.2751	1.8534		2.2677
O5	1.3674	2.2751	1.8534	2.2677

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	Mg3	86.266	C1	O5	Mg3	86.266
O2	C1	O4	123.984	O2	C1	O5	123.984
O4	C1	O5	112.032	O4	Mg3	O5	75.436

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

using model chemistry: HSEh1PBE/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	0.805
2	O	-0.551
3	Mg	1.384
4	O	-0.819
5	O	-0.819

	x	y	z	Total
	0.000	0.000	11.858	11.858
CHELPG
AIM
ESP

<r²>	97.923
(<r²>)^1/2	9.896

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

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