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	hartrees
Energy at 0K	-300.656433
Energy at 298.15K	-300.658161
Nuclear repulsion energy	164.942610

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1711	1645	613.34
2	A₁	876	842	91.81
3	A₁	708	681	75.57
4	A₁	438	421	68.75
5	B₁	749	720	26.43
6	B₁	131	126	26.22
7	B₂	952	915	345.89
8	B₂	603	579	2.32
9	B₂	338	325	8.27

Atom	y (Å)	z (Å)
C1	0.000	-1.088
O2	0.000	-2.321
Ca3	0.000	1.466
O4	1.138	-0.264
O5	-1.138	-0.264

	C1	O2	Ca3	O4	O5
C1		1.2336	2.5535	1.4051	1.4051
O2	1.2336		3.7871	2.3515	2.3515
Ca3	2.5535	3.7871		2.0701	2.0701
O4	1.4051	2.3515	2.0701		2.2760
O5	1.4051	2.3515	2.0701	2.2760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	C1	Ca3	180.000	O2	C1	O4	125.915
O2	C1	O5	125.915	Ca3	C1	O4	54.085
Ca3	C1	O5	54.085	O4	C1	O5	108.169

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

using model chemistry: B3LYP/SDD

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	0.318
2	O	-0.261
3	Ca	1.105
4	O	-0.581
5	O	-0.581

	x	y	z	Total
	0.000	0.000	13.431	13.431
CHELPG
AIM
ESP

<r²>	115.337
(<r²>)^1/2	10.739

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

using model chemistry: B3LYP/SDD

States and conformations

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