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	hartrees
Energy at 0K	-939.069436
Energy at 298.15K	-939.071449
Nuclear repulsion energy	226.081847

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1842	1663	724.90
2	A₁	1017	919	89.75
3	A₁	778	703	21.83
4	A₁	451	407	109.58
5	B₁	877	792	88.25
6	B₁	133	120	43.12
7	B₂	1233	1113	689.19
8	B₂	715	645	0.85
9	B₂	400	361	17.62

Atom	y (Å)	z (Å)
C1	0.000	-1.115
O2	0.000	-2.336
Ca3	0.000	1.543
O4	1.116	-0.342
O5	-1.116	-0.342

	C1	O2	Ca3	O4	O5
C1		1.2211	2.6573	1.3575	1.3575
O2	1.2211		3.8784	2.2849	2.2849
Ca3	2.6573	3.8784		2.1903	2.1903
O4	1.3575	2.2849	2.1903		2.2321
O5	1.3575	2.2849	2.1903	2.2321

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	C1	Ca3	180.000	O2	C1	O4	124.698
O2	C1	O5	124.698	Ca3	C1	O4	55.302
Ca3	C1	O5	55.302	O4	C1	O5	110.604

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

using model chemistry: HF/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	0.970
2	O	-0.641
3	Ca	1.695
4	O	-1.012
5	O	-1.012

	x	y	z	Total
	0.000	0.000	19.232	19.232
CHELPG
AIM
ESP

<r²>	141.779
(<r²>)^1/2	11.907

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

using model chemistry: HF/6-31G

States and conformations

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