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	hartrees
Energy at 0K	-941.402747
Energy at 298.15K	-941.404653
Nuclear repulsion energy	231.412809

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1777	1715	517.07
2	A₁	948	915	80.41
3	A₁	752	726	23.97
4	A₁	449	433	72.79
5	B₁	822	793	14.21
6	B₁	114	110	22.88
7	B₂	1036	1000	400.94
8	B₂	664	641	0.17
9	B₂	407	393	6.68

Atom	y (Å)	z (Å)
C1	0.000	-1.059
O2	0.000	-2.269
Ca3	0.000	1.468
O4	1.133	-0.303
O5	-1.133	-0.303

	C1	O2	Ca3	O4	O5
C1		1.2105	2.5262	1.3623	1.3623
O2	1.2105		3.7367	2.2696	2.2696
Ca3	2.5262	3.7367		2.1020	2.1020
O4	1.3623	2.2696	2.1020		2.2668
O5	1.3623	2.2696	2.1020	2.2668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	C1	Ca3	180.000	O2	C1	O4	123.700
O2	C1	O5	123.700	Ca3	C1	O4	56.300
Ca3	C1	O5	56.300	O4	C1	O5	112.600

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

using model chemistry: B3LYP/6-31G(2df,p)

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	0.428
2	O	-0.412
3	Ca	1.194
4	O	-0.605
5	O	-0.605

	x	y	z	Total
	0.000	0.000	13.911	13.911
CHELPG
AIM
ESP

<r²>	134.130
(<r²>)^1/2	11.581

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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