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	hartrees
Energy at 0K	-876.460781
Energy at 298.15K	-876.461315
Nuclear repulsion energy	105.350138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	525	505
2	A₁	61	59
3	B₂	648	624

Atom	y (Å)	z (Å)
Ca1	0.000	0.213
F2	1.966	-0.237
F3	-1.966	-0.237

	Ca1	F2	F3
Ca1		2.0170	2.0170
F2	2.0170		3.9324
F3	2.0170	3.9324

All results from a given calculation for CaF₂ (Calcium difluoride)

using model chemistry: CCSD(T)/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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All results from a given calculation for CaF2 (Calcium difluoride)

using model chemistry: CCSD(T)/6-311G*

States and conformations

All results from a given calculation for CaF₂ (Calcium difluoride)