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	hartrees
Energy at 0K	-463.720508
Energy at 298.15K	-463.722393
HF Energy	-463.428238
Nuclear repulsion energy	189.447364

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1786	1714	425.49
2	A₁	901	865	86.09
3	A₁	827	793	8.23
4	A₁	535	513	88.37
5	B₁	807	774	13.08
6	B₁	167	160	41.56
7	B₂	994	953	523.50
8	B₂	684	656	0.83
9	B₂	503	483	2.01

Atom	y (Å)	z (Å)
C1	0.000	-0.699
O2	0.000	-1.903
Mg3	0.000	1.526
O4	1.141	0.069
O5	-1.141	0.069

	C1	O2	Mg3	O4	O5
C1		1.2038	2.2257	1.3752	1.3752
O2	1.2038		3.4296	2.2781	2.2781
Mg3	2.2257	3.4296		1.8508	1.8508
O4	1.3752	2.2781	1.8508		2.2812
O5	1.3752	2.2781	1.8508	2.2812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	Mg3	85.915	C1	O5	Mg3	85.915
O2	C1	O4	123.960	O2	C1	O5	123.960
O4	C1	O5	112.080	O4	Mg3	O5	76.091

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

using model chemistry: B2PLYP/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	0.432
2	O	-0.311
3	Mg	0.721
4	O	-0.422
5	O	-0.422

	x	y	z	Total
	0.000	0.000	11.378	11.378
CHELPG
AIM
ESP

<r²>	97.723
(<r²>)^1/2	9.885

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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