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	hartrees
Energy at 0K	-936.567735
Energy at 298.15K
Nuclear repulsion energy	222.514064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1644	1633	298.11
2	A₁	796	791	59.78
3	A₁	654	649	0.92
4	A₁	402	400	23.51
5	B₁	716	711	3.21
6	B₁	111	110	21.42
7	B₂	590	587	34.59
8	B₂	442	439	44.36
9	B₂	744i	739i	394.35

Atom	y (Å)	z (Å)
C1	0.000	-1.109
O2	0.000	-2.347
Ca3	0.000	1.522
O4	1.188	-0.313
O5	-1.188	-0.313

	C1	O2	Ca3	O4	O5
C1		1.2376	2.6315	1.4305	1.4305
O2	1.2376		3.8691	2.3557	2.3557
Ca3	2.6315	3.8691		2.1862	2.1862
O4	1.4305	2.3557	2.1862		2.3766
O5	1.4305	2.3557	2.1862	2.3766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	C1	Ca3	180.000	O2	C1	O4	123.831
O2	C1	O5	123.831	Ca3	C1	O4	56.169
Ca3	C1	O5	56.169	O4	C1	O5	112.337

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

using model chemistry: BLYP/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	0.605
2	O	-0.462
3	Ca	0.833
4	O	-0.488
5	O	-0.488

	x	y	z	Total
	0.000	0.000	12.303	12.303
CHELPG
AIM
ESP

<r²>	144.664
(<r²>)^1/2	12.028

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

using model chemistry: BLYP/3-21G*

States and conformations

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