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	hartrees
Energy at 0K	-938.601702
Energy at 298.15K
Nuclear repulsion energy	230.246684

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1773	1739	363.28
2	A₁	956	938	47.31
3	A₁	741	727	6.12
4	A₁	444	436	50.25
5	B₁	782	767	4.63
6	B₁	99	97	21.28
7	B₂	843	827	204.27
8	B₂	478	469	52.44
9	B₂	875i	859i	475.95

Atom	y (Å)	z (Å)
C1	0.000	-1.056
O2	0.000	-2.275
Ca3	0.000	1.480
O4	1.138	-0.317
O5	-1.138	-0.317

	C1	O2	Ca3	O4	O5
C1		1.2193	2.5359	1.3569	1.3569
O2	1.2193		3.7551	2.2647	2.2647
Ca3	2.5359	3.7551		2.1273	2.1273
O4	1.3569	2.2647	2.1273		2.2765
O5	1.3569	2.2647	2.1273	2.2765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	C1	Ca3	180.000	O2	C1	O4	122.981
O2	C1	O5	122.981	Ca3	C1	O4	57.019
Ca3	C1	O5	57.019	O4	C1	O5	114.037

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

using model chemistry: LSDA/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	0.619
2	O	-0.463
3	Ca	1.055
4	O	-0.605
5	O	-0.605

	x	y	z	Total
	0.000	0.000	13.643	13.643
CHELPG
AIM
ESP

<r²>	135.819
(<r²>)^1/2	11.654

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

using model chemistry: LSDA/6-31G*

States and conformations

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