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	hartrees
Energy at 0K	-463.732853
Energy at 298.15K	-463.734723
HF Energy	-463.434171
Nuclear repulsion energy	189.262362

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1763	1694	475.25
2	A₁	899	864	92.99
3	A₁	819	788	8.94
4	A₁	529	509	94.41
5	B₁	805	774	13.19
6	B₁	166	160	42.23
7	B₂	992	953	553.72
8	B₂	679	652	0.75
9	B₂	498	478	3.42

Atom	y (Å)	z (Å)
C1	0.000	-0.701
O2	0.000	-1.906
Mg3	0.000	1.531
O4	1.139	0.068
O5	-1.139	0.068

	C1	O2	Mg3	O4	O5
C1		1.2052	2.2318	1.3746	1.3746
O2	1.2052		3.4370	2.2794	2.2794
Mg3	2.2318	3.4370		1.8541	1.8541
O4	1.3746	2.2794	1.8541		2.2787
O5	1.3746	2.2794	1.8541	2.2787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	Mg3	86.102	C1	O5	Mg3	86.102
O2	C1	O4	124.018	O2	C1	O5	124.018
O4	C1	O5	111.964	O4	Mg3	O5	75.832

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

using model chemistry: B2PLYP/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	0.514
2	O	-0.464
3	Mg	0.943
4	O	-0.496
5	O	-0.496

	x	y	z	Total
	0.000	0.000	11.732	11.732
CHELPG
AIM
ESP

<r²>	98.228
(<r²>)^1/2	9.911

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

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

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