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	hartrees
Energy at 0K	-940.858277
Energy at 298.15K	-940.860175
Nuclear repulsion energy	227.018553

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1706	1682	343.55
2	A₁	906	894	44.04
3	A₁	713	704	2.32
4	A₁	424	418	44.24
5	B₁	757	747	2.30
6	B₁	94	93	20.32
7	B₂	2704	2667	3081.77
8	B₂	733	723	97.32
9	B₂	436	430	34.88

Atom	y (Å)	z (Å)
C1	0.000	-1.072
O2	0.000	-2.302
Ca3	0.000	1.503
O4	1.156	-0.325
O5	-1.156	-0.325

	C1	O2	Ca3	O4	O5
C1		1.2294	2.5750	1.3761	1.3761
O2	1.2294		3.8044	2.2894	2.2894
Ca3	2.5750	3.8044		2.1629	2.1629
O4	1.3761	2.2894	2.1629		2.3117
O5	1.3761	2.2894	2.1629	2.3117

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	C1	Ca3	180.000	O2	C1	O4	122.868
O2	C1	O5	122.868	Ca3	C1	O4	57.132
Ca3	C1	O5	57.132	O4	C1	O5	114.265

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

using model chemistry: PBEPBE/6-31G**

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	0.682
2	O	-0.489
3	Ca	1.070
4	O	-0.631
5	O	-0.631

	x	y	z	Total
	0.000	0.000	13.561	13.561
CHELPG
AIM
ESP

<r²>	139.282
(<r²>)^1/2	11.802

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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