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	hartrees
Energy at 0K	-463.932438
Energy at 298.15K	-463.934367
HF Energy	-463.932438
Nuclear repulsion energy	190.870707

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1831	1752	451.39
2	A₁	945	904	73.67
3	A₁	845	809	15.67
4	A₁	540	517	90.44
5	B₁	824	789	15.31
6	B₁	167	160	41.80
7	B₂	1066	1020	565.79
8	B₂	699	669	0.17
9	B₂	504	482	2.88

Atom	y (Å)	z (Å)
C1	0.000	-0.693
O2	0.000	-1.891
Mg3	0.000	1.517
O4	1.130	0.067
O5	-1.130	0.067

	C1	O2	Mg3	O4	O5
C1		1.1982	2.2097	1.3618	1.3618
O2	1.1982		3.4079	2.2608	2.2608
Mg3	2.2097	3.4079		1.8382	1.8382
O4	1.3618	2.2608	1.8382		2.2601
O5	1.3618	2.2608	1.8382	2.2601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	Mg3	85.982	C1	O5	Mg3	85.982
O2	C1	O4	123.917	O2	C1	O5	123.917
O4	C1	O5	112.167	O4	Mg3	O5	75.869

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

using model chemistry: B1B95/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	0.448
2	O	-0.330
3	Mg	0.701
4	O	-0.409
5	O	-0.409

	x	y	z	Total
	0.000	0.000	11.520	11.520
CHELPG
AIM
ESP

<r²>	96.319
(<r²>)^1/2	9.814

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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