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	hartrees
Energy at 0K	-941.319268
Energy at 298.15K	-941.320912
HF Energy	-941.319268
Nuclear repulsion energy	225.485514

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1532	1520	182.22
2	A'	1025	1017	560.22
3	A'	857	850	89.14
4	A'	695	689	14.98
5	A'	592	587	219.27
6	A'	389	386	2.00
7	A'	363	361	44.19
8	A"	753	747	4.82
9	A"	99	98	16.28

Atom	x (Å)	y (Å)
C1	0.000	1.079
O2	-0.097	2.319
Ca3	0.036	-1.530
O4	1.147	0.360
O5	-1.139	0.337

	C1	O2	Ca3	O4	O5
C1		1.2430	2.6095	1.3543	1.3597
O2	1.2430		3.8508	2.3211	2.2390
Ca3	2.6095	3.8508		2.1920	2.2053
O4	1.3543	2.3211	2.1920		2.2861
O5	1.3597	2.2390	2.2053	2.2861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	C1	Ca3	176.287	O2	C1	O4	126.611
O2	C1	O5	118.617	Ca3	C1	O4	57.102
Ca3	C1	O5	57.670	O4	C1	O5	114.772

All results from a given calculation for CaCO₃ (Calcium Carbonate)

using model chemistry: BLYP/6-31G*

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	0.699
2	O	-0.467
3	Ca	1.002
4	O	-0.639
5	O	-0.595

	x	y	z	Total
	0.679	-12.096	0.000	12.115
CHELPG
AIM
ESP

	x	y	z
x	8.016	-1.062	0.000
y	-1.062	27.369	-0.001
z	0.000	-0.001	6.007

<r²>	142.068
(<r²>)^1/2	11.919

All results from a given calculation for CaCO3 (Calcium Carbonate)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for CaCO₃ (Calcium Carbonate)