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	hartrees
Energy at 0K	-463.985902
Energy at 298.15K	-463.987544
HF Energy	-463.985902
Nuclear repulsion energy	187.084250

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1678	1672	355.87
2	A₁	833	831	62.43
3	A₁	777	774	3.07
4	A₁	498	496	69.10
5	B₁	750	748	6.34
6	B₁	160	159	34.28
7	B₂	829	826	516.31
8	B₂	616	614	0.20
9	B₂	416	414	7.47

Atom	y (Å)	z (Å)
C1	0.000	-0.709
O2	0.000	-1.924
Mg3	0.000	1.545
O4	1.157	0.069
O5	-1.157	0.069

	C1	O2	Mg3	O4	O5
C1		1.2149	2.2541	1.3941	1.3941
O2	1.2149		3.4690	2.3040	2.3040
Mg3	2.2541	3.4690		1.8761	1.8761
O4	1.3941	2.3040	1.8761		2.3144
O5	1.3941	2.3040	1.8761	2.3144

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	Mg3	85.809	C1	O5	Mg3	85.809
O2	C1	O4	123.893	O2	C1	O5	123.893
O4	C1	O5	112.214	O4	Mg3	O5	76.169

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

using model chemistry: BLYP/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	0.633
2	O	-0.454
3	Mg	0.827
4	O	-0.503
5	O	-0.503

	x	y	z	Total
	0.000	0.000	10.827	10.827
CHELPG
AIM
ESP

<r²>	100.433
(<r²>)^1/2	10.022

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

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

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