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	hartrees
Energy at 0K	-940.882818
Energy at 298.15K
Nuclear repulsion energy	226.107475

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1667	1648	469.31
2	A₁	905	895	67.03
3	A₁	709	701	4.01
4	A₁	415	410	67.70
5	B₁	768	759	4.69
6	B₁	99	98	22.96
7	B₂	796	787	254.11
8	B₂	464	459	60.57
9	B₂	423i	418i	102.09

Atom	y (Å)	z (Å)
C1	0.000	-1.082
O2	0.000	-2.314
Ca3	0.000	1.516
O4	1.153	-0.332
O5	-1.153	-0.332

	C1	O2	Ca3	O4	O5
C1		1.2324	2.5974	1.3750	1.3750
O2	1.2324		3.8297	2.2929	2.2929
Ca3	2.5974	3.8297		2.1777	2.1777
O4	1.3750	2.2929	2.1777		2.3052
O5	1.3750	2.2929	2.1777	2.3052

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	C1	Ca3	180.000	O2	C1	O4	123.044
O2	C1	O5	123.044	Ca3	C1	O4	56.956
Ca3	C1	O5	56.956	O4	C1	O5	113.912

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

using model chemistry: PBEPBE/6-31+G**

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	0.516
2	O	-0.525
3	Ca	1.299
4	O	-0.645
5	O	-0.645

	x	y	z	Total
	0.000	0.000	15.175	15.175
CHELPG
AIM
ESP

<r²>	141.082
(<r²>)^1/2	11.878

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

using model chemistry: PBEPBE/6-31+G**

States and conformations

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