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	hartrees
Energy at 0K	-934.413846
Energy at 298.15K	-934.415896
Nuclear repulsion energy	228.481176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1884	1706	677.16
2	A₁	1007	912	91.62
3	A₁	784	710	13.20
4	A₁	462	418	93.20
5	B₁	896	811	82.01
6	B₁	134	121	40.01
7	B₂	1177	1066	653.90
8	B₂	726	657	0.66
9	B₂	417	378	16.30

Atom	y (Å)	z (Å)
C1	0.000	-1.096
O2	0.000	-2.310
Ca3	0.000	1.511
O4	1.119	-0.322
O5	-1.119	-0.322

	C1	O2	Ca3	O4	O5
C1		1.2136	2.6073	1.3602	1.3602
O2	1.2136		3.8209	2.2807	2.2807
Ca3	2.6073	3.8209		2.1476	2.1476
O4	1.3602	2.2807	2.1476		2.2370
O5	1.3602	2.2807	2.1476	2.2370

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	C1	Ca3	180.000	O2	C1	O4	124.682
O2	C1	O5	124.682	Ca3	C1	O4	55.318
Ca3	C1	O5	55.318	O4	C1	O5	110.637

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

using model chemistry: HF/3-21G

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	1.025
2	O	-0.693
3	Ca	1.521
4	O	-0.926
5	O	-0.926

	x	y	z	Total
	0.000	0.000	17.887	17.887
CHELPG
AIM
ESP

<r²>	138.411
(<r²>)^1/2	11.765

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

using model chemistry: HF/3-21G

States and conformations

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