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	hartrees
Energy at 0K	-463.534757
Energy at 298.15K	-463.536584
HF Energy	-463.301557
Nuclear repulsion energy	188.309942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1822	1730	380.27
2	A₁	901	855	77.85
3	A₁	814	773	5.67
4	A₁	535	508	76.69
5	B₁	791	751	15.92
6	B₁	166	158	41.96
7	B₂	989	938	489.15
8	B₂	671	637	0.24
9	B₂	489	464	0.22

Atom	y (Å)	z (Å)
C1	0.000	-0.704
O2	0.000	-1.914
Mg3	0.000	1.538
O4	1.147	0.068
O5	-1.147	0.068

	C1	O2	Mg3	O4	O5
C1		1.2101	2.2418	1.3821	1.3821
O2	1.2101		3.4519	2.2896	2.2896
Mg3	2.2418	3.4519		1.8643	1.8643
O4	1.3821	2.2896	1.8643		2.2931
O5	1.3821	2.2896	1.8643	2.2931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	Mg3	85.991	C1	O5	Mg3	85.991
O2	C1	O4	123.944	O2	C1	O5	123.944
O4	C1	O5	112.112	O4	Mg3	O5	75.905

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

using model chemistry: B2PLYP/6-31G*

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	0.842
2	O	-0.496
3	Mg	0.967
4	O	-0.657
5	O	-0.657

	x	y	z	Total
	0.000	0.000	11.067	11.067
CHELPG
AIM
ESP

<r²>	98.613
(<r²>)^1/2	9.930

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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