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	hartrees
Energy at 0K	-461.184232
Energy at 298.15K	-461.186042
HF Energy	-461.184232
Nuclear repulsion energy	186.901052

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1835	1761	326.60
2	A₁	846	812	50.27
3	A₁	819	786	29.99
4	A₁	533	512	68.22
5	B₁	760	729	16.22
6	B₁	169	162	46.35
7	B₂	917	880	384.28
8	B₂	660	633	17.53
9	B₂	507	487	0.18

Atom	y (Å)	z (Å)
C1	0.000	-0.718
O2	0.000	-1.932
Mg3	0.000	1.524
O4	1.167	0.093
O5	-1.167	0.093

	C1	O2	Mg3	O4	O5
C1		1.2138	2.2418	1.4210	1.4210
O2	1.2138		3.4557	2.3371	2.3371
Mg3	2.2418	3.4557		1.8462	1.8462
O4	1.4210	2.3371	1.8462		2.3336
O5	1.4210	2.3371	1.8462	2.3336

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	Mg3	85.607	C1	O5	Mg3	85.607
O2	C1	O4	124.806	O2	C1	O5	124.806
O4	C1	O5	110.389	O4	Mg3	O5	78.398

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

using model chemistry: B3PW91/3-21G*

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	0.738
2	O	-0.516
3	Mg	0.827
4	O	-0.524
5	O	-0.524

	x	y	z	Total
	0.000	0.000	10.358	10.358
CHELPG
AIM
ESP

<r²>	99.740
(<r²>)^1/2	9.987

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

using model chemistry: B3PW91/3-21G*

States and conformations

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