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	hartrees
Energy at 0K	-463.554754
Energy at 298.15K	-463.556634
HF Energy	-463.554754
Nuclear repulsion energy	189.142363

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1846	1775	399.13
2	A₁	933	898	60.98
3	A₁	825	793	9.15
4	A₁	538	518	75.48
5	B₁	810	779	14.09
6	B₁	166	159	42.29
7	B₂	1043	1004	541.43
8	B₂	680	654	0.48
9	B₂	485	466	0.02

Atom	y (Å)	z (Å)
C1	0.000	-0.702
O2	0.000	-1.906
Mg3	0.000	1.539
O4	1.137	0.062
O5	-1.137	0.062

	C1	O2	Mg3	O4	O5
C1		1.2044	2.2401	1.3698	1.3698
O2	1.2044		3.4444	2.2729	2.2729
Mg3	2.2401	3.4444		1.8637	1.8637
O4	1.3698	2.2729	1.8637		2.2744
O5	1.3698	2.2729	1.8637	2.2744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	Mg3	86.276	C1	O5	Mg3	86.276
O2	C1	O4	123.881	O2	C1	O5	123.881
O4	C1	O5	112.239	O4	Mg3	O5	75.209

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

using model chemistry: HSEh1PBE/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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Number	Element	Mulliken
1	C	0.405
2	O	-0.272
3	Mg	0.800
4	O	-0.467
5	O	-0.467

	x	y	z	Total
	0.000	0.000	11.208	11.208
CHELPG
AIM
ESP

<r²>	97.854
(<r²>)^1/2	9.892

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

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