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	hartrees
Energy at 0K	-463.907538
Energy at 298.15K	-463.909367
HF Energy	-463.907538
Nuclear repulsion energy	189.295866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1806	1743	349.20
2	A₁	894	863	56.55
3	A₁	820	792	11.15
4	A₁	528	509	73.18
5	B₁	787	759	9.75
6	B₁	164	158	39.46
7	B₂	976	942	543.69
8	B₂	671	647	0.47
9	B₂	484	467	0.14

Atom	y (Å)	z (Å)
C1	0.000	-0.699
O2	0.000	-1.904
Mg3	0.000	1.523
O4	1.145	0.072
O5	-1.145	0.072

	C1	O2	Mg3	O4	O5
C1		1.2047	2.2215	1.3802	1.3802
O2	1.2047		3.4262	2.2832	2.2832
Mg3	2.2215	3.4262		1.8483	1.8483
O4	1.3802	2.2832	1.8483		2.2900
O5	1.3802	2.2832	1.8483	2.2900

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	Mg3	85.662	C1	O5	Mg3	85.662
O2	C1	O4	123.942	O2	C1	O5	123.942
O4	C1	O5	112.115	O4	Mg3	O5	76.562

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

using model chemistry: TPSSh/6-31G(2df,p)

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	0.627
2	O	-0.410
3	Mg	0.871
4	O	-0.544
5	O	-0.544

	x	y	z	Total
	0.000	0.000	10.663	10.663
CHELPG
AIM
ESP

<r²>	97.536
(<r²>)^1/2	9.876

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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