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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁
1	2	no	CS	¹A^'

	hartrees
Energy at 0K	-941.582903
Energy at 298.15K	-941.584799
HF Energy	-941.582903
Nuclear repulsion energy	234.373975

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1768	1702	665.40
2	A₁	955	919	92.12
3	A₁	763	734	72.63
4	A₁	453	436	83.81
5	B₁	829	798	19.31
6	B₁	119	115	19.40
7	B₂	1083	1042	395.26
8	B₂	661	636	0.47
9	B₂	370	357	15.01

Atom	y (Å)	z (Å)
C1	0.000	-1.064
O2	0.000	-2.277
Ca3	0.000	1.490
O4	1.118	-0.324
O5	-1.118	-0.324

	C1	O2	Ca3	O4	O5
C1		1.2127	2.5542	1.3404	1.3404
O2	1.2127		3.7669	2.2499	2.2499
Ca3	2.5542	3.7669		2.1308	2.1308
O4	1.3404	2.2499	2.1308		2.2352
O5	1.3404	2.2499	2.1308	2.2352

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	C1	Ca3	180.000	O2	C1	O4	123.513
O2	C1	O5	123.513	Ca3	C1	O4	56.487
Ca3	C1	O5	56.487	O4	C1	O5	112.975

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1768	1702	665.44
2	A'	1083	1042	395.24
3	A'	955	919	92.08
4	A'	763	735	72.68
5	A'	661	636	0.47
6	A'	453	436	83.80
7	A'	371	357	15.02
8	A"	829	798	19.31
9	A"	119	115	19.40

Atom	x (Å)	y (Å)
C1	0.000	1.067
O2	0.019	2.279
Ca3	-0.008	-1.466
O4	-1.120	0.305
O5	1.121	0.282

	C1	O2	Ca3	O4	O5
C1		1.2115	2.5336	1.3548	1.3687
O2	1.2115		3.7450	2.2789	2.2809
Ca3	2.5336	3.7450		2.0907	2.0806
O4	1.3548	2.2789	2.0907		2.2403
O5	1.3687	2.2809	2.0806	2.2403

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	C1	Ca3	179.290	O2	C1	O4	125.161
O2	C1	O5	124.145	Ca3	C1	O4	55.549
Ca3	C1	O5	55.145	O4	C1	O5	110.694

Number	Element	Mulliken
1	C	0.421
2	O	-0.352
3	Ca	1.205
4	O	-0.637
5	O	-0.637

	x	y	z	Total
	0.000	0.000	13.371	13.371
CHELPG
AIM
ESP

<r²>	131.569
(<r²>)^1/2	11.470

Number	Element	Mulliken
1	C	0.421
2	O	-0.352
3	Ca	1.205
4	O	-0.637
5	O	-0.637

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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