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	hartrees
Energy at 0K	-941.220084
Energy at 298.15K	-941.221967
Nuclear repulsion energy	228.309852

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1750	1680	614.85
2	A₁	966	927	90.42
3	A₁	750	720	16.53
4	A₁	435	417	96.21
5	B₁	825	792	15.02
6	B₁	106	102	27.37
7	B₂	1087	1044	534.62
8	B₂	666	639	1.05
9	B₂	402	386	12.45

Atom	y (Å)	z (Å)
C1	0.000	-1.076
O2	0.000	-2.297
Ca3	0.000	1.505
O4	1.135	-0.330
O5	-1.135	-0.330

	C1	O2	Ca3	O4	O5
C1		1.2208	2.5818	1.3582	1.3582
O2	1.2208		3.8026	2.2711	2.2711
Ca3	2.5818	3.8026		2.1575	2.1575
O4	1.3582	2.2711	2.1575		2.2690
O5	1.3582	2.2711	2.1575	2.2690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	C1	Ca3	180.000	O2	C1	O4	123.349
O2	C1	O5	123.349	Ca3	C1	O4	56.651
Ca3	C1	O5	56.651	O4	C1	O5	113.301

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

using model chemistry: B3PW91/6-31+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	0.635
2	O	-0.573
3	Ca	1.401
4	O	-0.732
5	O	-0.732

	x	y	z	Total
	0.000	0.000	16.268	16.268
CHELPG
AIM
ESP

<r²>	138.487
(<r²>)^1/2	11.768

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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