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	hartrees
Energy at 0K	-940.926550
Energy at 298.15K	-940.928425
HF Energy	-940.693324
Nuclear repulsion energy	228.192741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1767	1677	492.78
2	A₁	945	897	84.12
3	A₁	746	708	7.90
4	A₁	443	421	73.43
5	B₁	811	770	14.72
6	B₁	108	103	27.17
7	B₂	1042	989	432.35
8	B₂	667	633	1.66
9	B₂	414	393	7.30

Atom	y (Å)	z (Å)
C1	0.000	-1.072
O2	0.000	-2.294
Ca3	0.000	1.499
O4	1.144	-0.325
O5	-1.144	-0.325

	C1	O2	Ca3	O4	O5
C1		1.2218	2.5711	1.3666	1.3666
O2	1.2218		3.7929	2.2775	2.2775
Ca3	2.5711	3.7929		2.1526	2.1526
O4	1.3666	2.2775	2.1526		2.2879
O5	1.3666	2.2775	2.1526	2.2879

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	C1	Ca3	180.000	O2	C1	O4	123.165
O2	C1	O5	123.165	Ca3	C1	O4	56.835
Ca3	C1	O5	56.835	O4	C1	O5	113.669

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

using model chemistry: B2PLYP/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	0.868
2	O	-0.588
3	Ca	1.307
4	O	-0.793
5	O	-0.793

<r²>	137.543
(<r²>)^1/2	11.728

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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