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	hartrees
Energy at 0K	-53.118525
Energy at 298.15K	-53.120503
Nuclear repulsion energy	63.257337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1786	1610	788.87
2	A₁	995	897	99.77
3	A₁	765	690	22.90
4	A₁	402	363	100.35
5	B₁	857	772	81.29
6	B₁	132	119	48.95
7	B₂	1215	1095	730.49
8	B₂	707	637	1.57
9	B₂	437	394	16.73

Atom	y (Å)	z (Å)
C1	0.000	-1.074
O2	0.000	-2.306
Ca3	0.000	1.468
O4	1.119	-0.279
O5	-1.119	-0.279

	C1	O2	Ca3	O4	O5
C1		1.2315	2.5421	1.3726	1.3726
O2	1.2315		3.7736	2.3147	2.3147
Ca3	2.5421	3.7736		2.0751	2.0751
O4	1.3726	2.3147	2.0751		2.2384
O5	1.3726	2.3147	2.0751	2.2384

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	C1	Ca3	180.000	O2	C1	O4	125.375
O2	C1	O5	125.375	Ca3	C1	O4	54.625
Ca3	C1	O5	54.625	O4	C1	O5	109.249

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

using model chemistry: HF/CEP-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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.314
2	O	-0.300
3	Ca	1.755
4	O	-0.884
5	O	-0.884

	x	y	z	Total
	0.000	0.000	18.643	18.643
CHELPG
AIM
ESP

<r²>	74.441
(<r²>)^1/2	8.628

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

using model chemistry: HF/CEP-31G

States and conformations

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