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	hartrees
Energy at 0K	-464.021823
Energy at 298.15K	-464.023684
HF Energy	-464.021823
Nuclear repulsion energy	189.753829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1783	1716	433.58
2	A₁	908	874	74.91
3	A₁	825	794	11.42
4	A₁	531	511	86.48
5	B₁	807	777	13.98
6	B₁	168	162	40.53
7	B₂	991	954	549.89
8	B₂	674	649	0.46
9	B₂	491	473	1.19

Atom	y (Å)	z (Å)
C1	0.000	-0.694
O2	0.000	-1.896
Mg3	0.000	1.524
O4	1.136	0.065
O5	-1.136	0.065

	C1	O2	Mg3	O4	O5
C1		1.2021	2.2172	1.3662	1.3662
O2	1.2021		3.4193	2.2664	2.2664
Mg3	2.2172	3.4193		1.8484	1.8484
O4	1.3662	2.2664	1.8484		2.2720
O5	1.3662	2.2664	1.8484	2.2720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	Mg3	85.828	C1	O5	Mg3	85.828
O2	C1	O4	123.748	O2	C1	O5	123.748
O4	C1	O5	112.503	O4	Mg3	O5	75.841

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

using model chemistry: B3LYP/Def2TZVPP

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	0.494
2	O	-0.318
3	Mg	0.976
4	O	-0.576
5	O	-0.576

	x	y	z	Total
	0.000	0.000	11.388	11.388
CHELPG
AIM
ESP

<r²>	97.737
(<r²>)^1/2	9.886

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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