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	hartrees
Energy at 0K	-54.203992
Energy at 298.15K	-54.205694
Nuclear repulsion energy	61.860226

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1623	1572	451.82
2	A₁	871	844	74.05
3	A₁	677	655	1.73
4	A₁	377	365	63.83
5	B₁	726	703	13.89
6	B₁	119	115	42.77
7	B₂	923	894	502.98
8	B₂	626	606	0.03
9	B₂	406	393	6.96

Atom	y (Å)	z (Å)
C1	0.000	-1.076
O2	0.000	-2.331
Ca3	0.000	1.470
O4	1.158	-0.268
O5	-1.158	-0.268

	C1	O2	Ca3	O4	O5
C1		1.2541	2.5463	1.4122	1.4122
O2	1.2541		3.8004	2.3652	2.3652
Ca3	2.5463	3.8004		2.0887	2.0887
O4	1.4122	2.3652	2.0887		2.3163
O5	1.4122	2.3652	2.0887	2.3163

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	C1	Ca3	180.000	O2	C1	O4	124.907
O2	C1	O5	124.907	Ca3	C1	O4	55.093
Ca3	C1	O5	55.093	O4	C1	O5	110.185

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

using model chemistry: B3LYP/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	-0.010
2	O	-0.147
3	Ca	1.581
4	O	-0.712
5	O	-0.712

	x	y	z	Total
	0.000	0.000	16.746	16.746
CHELPG
AIM
ESP

<r²>	76.477
(<r²>)^1/2	8.745

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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