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	hartrees
Energy at 0K	-463.616075
Energy at 298.15K	-463.617784
HF Energy	-463.616075
Nuclear repulsion energy	187.992618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1710	1698	353.39
2	A₁	865	859	58.74
3	A₁	787	781	4.05
4	A₁	506	502	71.39
5	B₁	762	757	5.59
6	B₁	159	158	35.48
7	B₂	898	892	541.10
8	B₂	634	630	1.34
9	B₂	432	430	3.02

Atom	y (Å)	z (Å)
C1	0.000	-0.700
O2	0.000	-1.915
Mg3	0.000	1.537
O4	1.152	0.067
O5	-1.152	0.067

	C1	O2	Mg3	O4	O5
C1		1.2141	2.2378	1.3844	1.3844
O2	1.2141		3.4519	2.2921	2.2921
Mg3	2.2378	3.4519		1.8682	1.8682
O4	1.3844	2.2921	1.8682		2.3046
O5	1.3844	2.2921	1.8682	2.3046

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	Mg3	85.576	C1	O5	Mg3	85.576
O2	C1	O4	123.659	O2	C1	O5	123.659
O4	C1	O5	112.682	O4	Mg3	O5	76.167

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

using model chemistry: PBEPBE/aug-cc-pVTZ

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	0.539
2	O	-0.427
3	Mg	0.830
4	O	-0.471
5	O	-0.471

	x	y	z	Total
	0.000	0.000	10.956	10.956
CHELPG
AIM
ESP

<r²>	99.403
(<r²>)^1/2	9.970

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

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

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