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	hartrees
Energy at 0K	-941.210938
Energy at 298.15K	-941.212489
Nuclear repulsion energy	219.474051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1566	1554	214.54
2	A₁	814	808	30.46
3	A₁	642	638	2.83
4	A₁	371	368	23.92
5	B₁	664	659	6.57
6	B₁	78	78	12.79
7	B₂	1114	1106	3.19
8	B₂	625	621	49.28
9	B₂	358	356	20.70

Atom	y (Å)	z (Å)
C1	0.000	-1.123
O2	0.000	-2.376
Ca3	0.000	1.569
O4	1.184	-0.352
O5	-1.184	-0.352

	C1	O2	Ca3	O4	O5
C1		1.2537	2.6916	1.4131	1.4131
O2	1.2537		3.9453	2.3454	2.3454
Ca3	2.6916	3.9453		2.2568	2.2568
O4	1.4131	2.3454	2.2568		2.3689
O5	1.4131	2.3454	2.2568	2.3689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	C1	Ca3	180.000	O2	C1	O4	123.049
O2	C1	O5	123.049	Ca3	C1	O4	56.951
Ca3	C1	O5	56.951	O4	C1	O5	113.902

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	0.518
2	O	-0.413
3	Ca	1.214
4	O	-0.659
5	O	-0.659

	x	y	z	Total
	0.000	0.000	14.176	14.176
CHELPG
AIM
ESP

<r²>	149.230
(<r²>)^1/2	12.216

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)