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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	-941.289449
Energy at 298.15K	-941.291384
HF Energy	-941.289449
Nuclear repulsion energy	228.558793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1781	1696	707.82
2	A₁	989	942	104.76
3	A₁	757	722	24.59
4	A₁	436	416	113.49
5	B₁	845	805	20.14
6	B₁	113	107	29.92
7	B₂	1160	1105	625.64
8	B₂	682	649	0.35
9	B₂	401	382	17.05

Atom	y (Å)	z (Å)
C1	0.000	-1.088
O2	0.000	-2.313
Ca3	0.000	1.516
O4	1.114	-0.331
O5	-1.114	-0.331

	C1	O2	Ca3	O4	O5
C1		1.2249	2.6050	1.3472	1.3472
O2	1.2249		3.8298	2.2741	2.2741
Ca3	2.6050	3.8298		2.1571	2.1571
O4	1.3472	2.2741	2.1571		2.2278
O5	1.3472	2.2741	2.1571	2.2278

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

using model chemistry: wB97X-D/cc-pVDZ

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	124.225
O2	C1	O5	124.225	Ca3	C1	O4	55.775
Ca3	C1	O5	55.775	O4	C1	O5	111.549

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1780	1695	707.75
2	A'	1160	1105	625.57
3	A'	989	942	104.52
4	A'	757	722	24.56
5	A'	682	650	0.36
6	A'	436	415	113.54
7	A'	401	382	17.08
8	A"	845	805	20.13
9	A"	113	108	29.92

Atom	x (Å)	y (Å)
C1	0.000	1.082
O2	0.013	2.297
Ca3	-0.006	-1.507
O4	-1.129	0.339
O5	1.132	0.321

	C1	O2	Ca3	O4	O5
C1		1.2152	2.5887	1.3519	1.3642
O2	1.2152		3.8039	2.2670	2.2710
Ca3	2.5887	3.8039		2.1606	2.1537
O4	1.3519	2.2670	2.1606		2.2619
O5	1.3642	2.2710	2.1537	2.2619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	C1	Ca3	179.531	O2	C1	O4	123.949
O2	C1	O5	123.282	Ca3	C1	O4	56.520
Ca3	C1	O5	56.249	O4	C1	O5	112.769

Number	Element	Mulliken
1	C	0.695
2	O	-0.591
3	Ca	1.465
4	O	-0.784
5	O	-0.784

	x	y	z	Total
	0.000	0.000	16.950	16.950
CHELPG
AIM
ESP

<r²>	138.292
(<r²>)^1/2	11.760

Number	Element	Mulliken
1	C	0.695
2	O	-0.591
3	Ca	1.465
4	O	-0.784
5	O	-0.784

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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