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	hartrees
Energy at 0K	-941.187093
Energy at 298.15K	-941.188923
HF Energy	-940.900621
Nuclear repulsion energy	231.046359

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1852	1777	1052.40
2	A₁	940	902	78.61
3	A₁	722	692	59.89
4	A₁	425	407	102.39
5	B₁	821	788	17.26
6	B₁	114	109	20.48
7	B₂	1139	1093	508.20
8	B₂	660	634	0.29
9	B₂	346	332	12.27

Atom	y (Å)	z (Å)
C1	0.000	-1.077
O2	0.000	-2.297
Ca3	0.000	1.499
O4	1.120	-0.322
O5	-1.120	-0.322

	C1	O2	Ca3	O4	O5
C1		1.2197	2.5765	1.3515	1.3515
O2	1.2197		3.7962	2.2710	2.2710
Ca3	2.5765	3.7962		2.1379	2.1379
O4	1.3515	2.2710	2.1379		2.2408
O5	1.3515	2.2710	2.1379	2.2408

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	C1	Ca3	180.000	O2	C1	O4	124.000
O2	C1	O5	124.000	Ca3	C1	O4	56.000
Ca3	C1	O5	56.000	O4	C1	O5	112.000

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

using model chemistry: B2PLYP/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	0.488
2	O	-0.401
3	Ca	1.109
4	O	-0.598
5	O	-0.598

<r²>	134.656
(<r²>)^1/2	11.604

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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