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	hartrees
Energy at 0K	-936.048345
Energy at 298.15K	-936.049970
Nuclear repulsion energy	222.500103

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1616	1601	192.06
2	A₁	833	825	27.86
3	A₁	647	641	1.40
4	A₁	379	376	19.84
5	B₁	702	695	12.24
6	B₁	74	73	7.48
7	B₂	1262	1250	233.46
8	B₂	642	637	35.56
9	B₂	374	371	27.37

Atom	y (Å)	z (Å)
C1	0.000	-1.102
O2	0.000	-2.347
Ca3	0.000	1.536
O4	1.177	-0.333
O5	-1.177	-0.333

	C1	O2	Ca3	O4	O5
C1		1.2453	2.6375	1.4058	1.4058
O2	1.2453		3.8827	2.3326	2.3326
Ca3	2.6375	3.8827		2.2089	2.2089
O4	1.4058	2.3326	2.2089		2.3545
O5	1.4058	2.3326	2.2089	2.3545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	C1	Ca3	180.000	O2	C1	O4	123.134
O2	C1	O5	123.134	Ca3	C1	O4	56.866
Ca3	C1	O5	56.866	O4	C1	O5	113.733

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

using model chemistry: PBEPBE/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	0.615
2	O	-0.472
3	Ca	1.055
4	O	-0.599
5	O	-0.599

	x	y	z	Total
	0.000	0.000	12.701	12.701
CHELPG
AIM
ESP

<r²>	145.596
(<r²>)^1/2	12.066

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

using model chemistry: PBEPBE/3-21G

States and conformations

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