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	hartrees
Energy at 0K	-460.877303
Energy at 298.15K	-460.878770
HF Energy	-460.877303
Nuclear repulsion energy	183.903379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1729	1714	218.68
2	A₁	791	784	42.17
3	A₁	752	745	1.95
4	A₁	497	493	39.67
5	B₁	691	685	0.74
6	B₁	144	143	30.75
7	B₂	711	705	322.11
8	B₂	590	585	15.04
9	B₂	383	380	56.29

Atom	y (Å)	z (Å)
C1	0.000	-0.732
O2	0.000	-1.959
Mg3	0.000	1.561
O4	1.181	0.083
O5	-1.181	0.083

	C1	O2	Mg3	O4	O5
C1		1.2271	2.2935	1.4349	1.4349
O2	1.2271		3.5206	2.3592	2.3592
Mg3	2.2935	3.5206		1.8918	1.8918
O4	1.4349	2.3592	1.8918		2.3614
O5	1.4349	2.3592	1.8918	2.3614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	Mg3	86.011	C1	O5	Mg3	86.011
O2	C1	O4	124.629	O2	C1	O5	124.629
O4	C1	O5	110.743	O4	Mg3	O5	77.236

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

using model chemistry: PBEPBEultrafine/3-21G

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	0.647
2	O	-0.452
3	Mg	0.846
4	O	-0.520
5	O	-0.520

	x	y	z	Total
	0.000	0.000	9.251	9.251
CHELPG
AIM
ESP

<r²>	103.259
(<r²>)^1/2	10.162

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

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

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