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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	-941.085664
Energy at 298.15K	-941.087466
HF Energy	-941.085664
Nuclear repulsion energy	233.708130

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1721	1701	581.00
2	A₁	917	906	77.66
3	A₁	736	727	64.72
4	A₁	439	434	65.98
5	B₁	789	779	11.88
6	B₁	111	109	17.21
7	B₂	1025	1013	329.48
8	B₂	632	625	0.94
9	B₂	359	355	11.67

Atom	y (Å)	z (Å)
C1	0.000	-1.062
O2	0.000	-2.282
Ca3	0.000	1.489
O4	1.125	-0.322
O5	-1.125	-0.322

	C1	O2	Ca3	O4	O5
C1		1.2195	2.5512	1.3465	1.3465
O2	1.2195		3.7707	2.2598	2.2598
Ca3	2.5512	3.7707		2.1314	2.1314
O4	1.3465	2.2598	2.1314		2.2492
O5	1.3465	2.2598	2.1314	2.2492

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

using model chemistry: PBEPBE/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	123.368
O2	C1	O5	123.368	Ca3	C1	O4	56.632
Ca3	C1	O5	56.632	O4	C1	O5	113.265

	hartrees
Energy at 0K	-941.085663
Energy at 298.15K	-941.087466
HF Energy	-941.085663
Nuclear repulsion energy	233.686753

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1720	1699	580.93
2	A'	1025	1012	329.35
3	A'	917	905	77.87
4	A'	736	727	64.63
5	A'	632	624	0.99
6	A'	439	434	65.99
7	A'	360	355	11.65
8	A"	789	780	11.87
9	A"	111	110	17.22

Atom	x (Å)	y (Å)
C1	0.000	1.065
O2	0.020	2.285
Ca3	-0.009	-1.464
O4	-1.129	0.300
O5	1.130	0.277

	C1	O2	Ca3	O4	O5
C1		1.2201	2.5287	1.3632	1.3776
O2	1.2201		3.7487	2.2930	2.2941
Ca3	2.5287	3.7487		2.0897	2.0800
O4	1.3632	2.2930	2.0897		2.2588
O5	1.3776	2.2941	2.0800	2.2588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	C1	Ca3	179.241	O2	C1	O4	125.063
O2	C1	O5	123.936	Ca3	C1	O4	55.696
Ca3	C1	O5	55.305	O4	C1	O5	111.001

Number	Element	Mulliken
1	C	0.318
2	O	-0.315
3	Ca	1.113
4	O	-0.558
5	O	-0.558

	x	y	z	Total
	0.000	0.000	12.562	12.562
CHELPG
AIM
ESP

<r²>	131.971
(<r²>)^1/2	11.488

Number	Element	Mulliken
1	C	0.318
2	O	-0.315
3	Ca	1.113
4	O	-0.558
5	O	-0.559

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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