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	hartrees
Energy at 0K	-941.318335
Energy at 298.15K	-941.320169
Nuclear repulsion energy	225.831971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1668	1656	329.51
2	A₁	877	871	45.06
3	A₁	703	697	0.87
4	A₁	417	414	38.76
5	B₁	740	735	1.34
6	B₁	93	92	18.06
7	B₂	1646	1633	89.07
8	B₂	690	685	64.75
9	B₂	422	419	28.20

Atom	y (Å)	z (Å)
C1	0.000	-1.081
O2	0.000	-2.313
Ca3	0.000	1.511
O4	1.162	-0.327
O5	-1.162	-0.327

	C1	O2	Ca3	O4	O5
C1		1.2318	2.5922	1.3847	1.3847
O2	1.2318		3.8240	2.3002	2.3002
Ca3	2.5922	3.8240		2.1749	2.1749
O4	1.3847	2.3002	2.1749		2.3233
O5	1.3847	2.3002	2.1749	2.3233

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	C1	Ca3	180.000	O2	C1	O4	122.970
O2	C1	O5	122.970	Ca3	C1	O4	57.030
Ca3	C1	O5	57.030	O4	C1	O5	114.059

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

using model chemistry: BLYP/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	0.689
2	O	-0.487
3	Ca	1.041
4	O	-0.621
5	O	-0.621

	x	y	z	Total
	0.000	0.000	13.228	13.228
CHELPG
AIM
ESP

<r²>	140.776
(<r²>)^1/2	11.865

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

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

States and conformations

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