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	hartrees
Energy at 0K	-940.204976
Energy at 298.15K	-940.206944
Nuclear repulsion energy	231.649922

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	1792	1792
2	A₁	956	956
3	A₁	763	763
4	A₁	456	456
5	B₁	842	842
6	B₁	118	118
7	B₂	1106	1106
8	B₂	684	684
9	B₂	426	426

Atom	y (Å)	z (Å)
C1	0.000	-1.055
O2	0.000	-2.268
Ca3	0.000	1.465
O4	1.133	-0.301
O5	-1.133	-0.301

	C1	O2	Ca3	O4	O5
C1		1.2128	2.5200	1.3610	1.3610
O2	1.2128		3.7328	2.2698	2.2698
Ca3	2.5200	3.7328		2.0983	2.0983
O4	1.3610	2.2698	2.0983		2.2662
O5	1.3610	2.2698	2.0983	2.2662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	C1	Ca3	180.000	O2	C1	O4	123.638
O2	C1	O5	123.638	Ca3	C1	O4	56.362
Ca3	C1	O5	56.362	O4	C1	O5	112.723

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

using model chemistry: CCSD(T)/6-31G(2df,p)

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

using model chemistry: CCSD(T)/6-31G(2df,p)

States and conformations

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