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	hartrees
Energy at 0K	-463.807695
Energy at 298.15K	-463.809613
HF Energy	-463.807695
Nuclear repulsion energy	189.242107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1869	1780	491.20
2	A₁	946	901	76.52
3	A₁	831	792	17.35
4	A₁	542	516	96.07
5	B₁	824	785	19.52
6	B₁	168	160	48.80
7	B₂	1094	1042	567.66
8	B₂	689	656	0.01
9	B₂	497	474	2.99

Atom	y (Å)	z (Å)
C1	0.000	-0.704
O2	0.000	-1.908
Mg3	0.000	1.539
O4	1.134	0.064
O5	-1.134	0.064

	C1	O2	Mg3	O4	O5
C1		1.2033	2.2430	1.3697	1.3697
O2	1.2033		3.4463	2.2742	2.2742
Mg3	2.2430	3.4463		1.8607	1.8607
O4	1.3697	2.2742	1.8607		2.2684
O5	1.3697	2.2742	1.8607	2.2684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	Mg3	86.544	C1	O5	Mg3	86.544
O2	C1	O4	124.100	O2	C1	O5	124.100
O4	C1	O5	111.800	O4	Mg3	O5	75.113

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

using model chemistry: wB97X-D/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	0.403
2	O	-0.279
3	Mg	0.848
4	O	-0.486
5	O	-0.486

	x	y	z	Total
	0.000	0.000	11.849	11.849
CHELPG
AIM
ESP

<r²>	97.623
(<r²>)^1/2	9.880

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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