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	hartrees
Energy at 0K	-936.563637
Energy at 298.15K	-936.565490
Nuclear repulsion energy	226.674159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1775	1685	430.78
2	A₁	900	854	78.06
3	A₁	713	677	8.19
4	A₁	442	419	51.42
5	B₁	796	756	16.57
6	B₁	131	125	32.42
7	B₂	909	864	382.19
8	B₂	650	618	0.02
9	B₂	407	387	2.50

Atom	y (Å)	z (Å)
C1	0.000	-1.092
O2	0.000	-2.316
Ca3	0.000	1.501
O4	1.154	-0.308
O5	-1.154	-0.308

	C1	O2	Ca3	O4	O5
C1		1.2246	2.5922	1.3948	1.3948
O2	1.2246		3.8168	2.3158	2.3158
Ca3	2.5922	3.8168		2.1460	2.1460
O4	1.3948	2.3158	2.1460		2.3084
O5	1.3948	2.3158	2.1460	2.3084

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	C1	Ca3	180.000	O2	C1	O4	124.154
O2	C1	O5	124.154	Ca3	C1	O4	55.846
Ca3	C1	O5	55.846	O4	C1	O5	111.691

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

using model chemistry: mPW1PW91/3-21G*

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	0.713
2	O	-0.536
3	Ca	1.051
4	O	-0.614
5	O	-0.614

	x	y	z	Total
	0.000	0.000	14.783	14.783
CHELPG
AIM
ESP

<r²>	139.645
(<r²>)^1/2	11.817

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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