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	hartrees
Energy at 0K	-463.870204
Energy at 298.15K	-463.872108
HF Energy	-463.870204
Nuclear repulsion energy	189.853775

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1810	1733	483.52
2	A₁	939	899	75.13
3	A₁	828	793	14.13
4	A₁	533	510	95.69
5	B₁	813	779	14.17
6	B₁	171	164	41.96
7	B₂	1068	1023	582.37
8	B₂	684	655	0.71
9	B₂	490	469	3.84

Atom	y (Å)	z (Å)
C1	0.000	-0.698
O2	0.000	-1.904
Mg3	0.000	1.529
O4	1.132	0.066
O5	-1.132	0.066

	C1	O2	Mg3	O4	O5
C1		1.2058	2.2271	1.3659	1.3659
O2	1.2058		3.4329	2.2721	2.2721
Mg3	2.2271	3.4329		1.8499	1.8499
O4	1.3659	2.2721	1.8499		2.2644
O5	1.3659	2.2721	1.8499	2.2644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	Mg3	86.278	C1	O5	Mg3	86.278
O2	C1	O4	124.014	O2	C1	O5	124.014
O4	C1	O5	111.972	O4	Mg3	O5	75.473

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

using model chemistry: B1B95/aug-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	0.755
2	O	-0.531
3	Mg	1.369
4	O	-0.796
5	O	-0.796

	x	y	z	Total
	0.000	0.000	11.896	11.896
CHELPG
AIM
ESP

<r²>	97.578
(<r²>)^1/2	9.878

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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