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	hartrees
Energy at 0K	-463.609027
Energy at 298.15K	-463.610729
HF Energy	-463.609027
Nuclear repulsion energy	188.083899

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1728	1716	307.18
2	A₁	865	859	52.00
3	A₁	792	786	3.75
4	A₁	509	505	64.80
5	B₁	761	756	4.93
6	B₁	159	157	34.44
7	B₂	888	881	525.69
8	B₂	636	632	2.03
9	B₂	425	422	9.54

Atom	y (Å)	z (Å)
C1	0.000	-0.699
O2	0.000	-1.912
Mg3	0.000	1.535
O4	1.154	0.067
O5	-1.154	0.067

	C1	O2	Mg3	O4	O5
C1		1.2130	2.2337	1.3852	1.3852
O2	1.2130		3.4467	2.2912	2.2912
Mg3	2.2337	3.4467		1.8666	1.8666
O4	1.3852	2.2912	1.8666		2.3075
O5	1.3852	2.2912	1.8666	2.3075

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	Mg3	85.417	C1	O5	Mg3	85.417
O2	C1	O4	123.596	O2	C1	O5	123.596
O4	C1	O5	112.807	O4	Mg3	O5	76.359

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

using model chemistry: PBEPBEultrafine/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	0.375
2	O	-0.284
3	Mg	0.645
4	O	-0.368
5	O	-0.368

	x	y	z	Total
	0.000	0.000	10.560	10.560
CHELPG
AIM
ESP

<r²>	98.991
(<r²>)^1/2	9.949

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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