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	hartrees
Energy at 0K	-463.513641
Energy at 298.15K	-463.515161
HF Energy	-463.513641
Nuclear repulsion energy	186.712340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1749	1738	265.75
2	A₁	857	852	40.71
3	A₁	777	772	1.96
4	A₁	508	505	50.42
5	B₁	743	739	2.77
6	B₁	157	156	33.60
7	B₂	841	836	521.99
8	B₂	609	605	12.84
9	B₂	301	300	82.69

Atom	y (Å)	z (Å)
C1	0.000	-0.706
O2	0.000	-1.924
Mg3	0.000	1.552
O4	1.160	0.063
O5	-1.160	0.063

	C1	O2	Mg3	O4	O5
C1		1.2177	2.2584	1.3915	1.3915
O2	1.2177		3.4761	2.3004	2.3004
Mg3	2.2584	3.4761		1.8879	1.8879
O4	1.3915	2.3004	1.8879		2.3198
O5	1.3915	2.3004	1.8879	2.3198

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	Mg3	85.629	C1	O5	Mg3	85.629
O2	C1	O4	123.536	O2	C1	O5	123.536
O4	C1	O5	112.928	O4	Mg3	O5	75.814

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

using model chemistry: PBEPBE/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	0.330
2	O	-0.225
3	Mg	0.676
4	O	-0.390
5	O	-0.390

	x	y	z	Total
	0.000	0.000	10.096	10.096
CHELPG
AIM
ESP

<r²>	100.172
(<r²>)^1/2	10.009

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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