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	hartrees
Energy at 0K	-941.369509
Energy at 298.15K	-941.371429
Nuclear repulsion energy	234.610665

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1816	1748	659.24
2	A₁	971	935	83.26
3	A₁	775	746	86.37
4	A₁	461	444	81.69
5	B₁	834	803	24.83
6	B₁	116	112	20.90
7	B₂	1115	1074	374.70
8	B₂	670	645	0.09
9	B₂	379	364	13.05

Atom	y (Å)	z (Å)
C1	0.000	-1.049
O2	0.000	-2.254
Ca3	0.000	1.440
O4	1.116	-0.280
O5	-1.116	-0.280

	C1	O2	Ca3	O4	O5
C1		1.2051	2.4893	1.3552	1.3552
O2	1.2051		3.6944	2.2676	2.2676
Ca3	2.4893	3.6944		2.0507	2.0507
O4	1.3552	2.2676	2.0507		2.2320
O5	1.3552	2.2676	2.0507	2.2320

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	C1	Ca3	180.000	O2	C1	O4	124.564
O2	C1	O5	124.564	Ca3	C1	O4	55.436
Ca3	C1	O5	55.436	O4	C1	O5	110.871

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

using model chemistry: B3PW91/6-311G*

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	0.491
2	O	-0.401
3	Ca	1.125
4	O	-0.607
5	O	-0.607

	x	y	z	Total
	0.000	0.000	13.231	13.231
CHELPG
AIM
ESP

<r²>	130.991
(<r²>)^1/2	11.445

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

using model chemistry: B3PW91/6-311G*

States and conformations

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