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	hartrees
Energy at 0K	-939.347324
Energy at 298.15K	-939.349450
Nuclear repulsion energy	234.727156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1943	1765	908.15
2	A₁	1084	984	109.61
3	A₁	840	763	84.91
4	A₁	482	438	133.15
5	B₁	955	868	62.58
6	B₁	130	118	26.92
7	B₂	1303	1184	577.77
8	B₂	749	681	1.14
9	B₂	411	373	20.79

Atom	y (Å)	z (Å)
C1	0.000	-1.059
O2	0.000	-2.249
Ca3	0.000	1.463
O4	1.096	-0.307
O5	-1.096	-0.307

	C1	O2	Ca3	O4	O5
C1		1.1896	2.5225	1.3290	1.3290
O2	1.1896		3.7121	2.2295	2.2295
Ca3	2.5225	3.7121		2.0821	2.0821
O4	1.3290	2.2295	2.0821		2.1914
O5	1.3290	2.2295	2.0821	2.1914

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	C1	Ca3	180.000	O2	C1	O4	124.466
O2	C1	O5	124.466	Ca3	C1	O4	55.534
Ca3	C1	O5	55.534	O4	C1	O5	111.069

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

using model chemistry: HF/6-311G**

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	0.718
2	O	-0.531
3	Ca	1.399
4	O	-0.793
5	O	-0.793

	x	y	z	Total
	0.000	0.000	15.731	15.731
CHELPG
AIM
ESP

<r²>	131.696
(<r²>)^1/2	11.476

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

using model chemistry: HF/6-311G**

States and conformations

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