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II.A.1. (XV.A.)

Listing of experimental data for CaF2 (Calcium difluoride)

Other names
Fluorite; Calcium fluoride; Acid-spar; Fluorspar;
INChI SMILES IUPAC name
InChI=1/Ca.2FH/h;2*1H/q+2;;/p-2 F[Ca]F Calcium fluoride
State Conformation
1Σg C2V
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Hfg(298.15K) enthalpy of formation -790.83 7.80 kJ mol-1 Gurvich
Hfg(0K) enthalpy of formation -789.08 7.80 kJ mol-1 Gurvich
Entropy (298.15K) entropy 274.39   J K-1 mol-1 Gurvich
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment
1 A1 490 Gurvich      
2 A1 120 Gurvich      
3 B2 575 Gurvich      

vibrational zero-point energy: 592.5 cm-1
Calculated vibrational frequencies for CaF2 (Calcium difluoride).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment

Calculated rotational constants for CaF2 (Calcium difluoride).

Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6

Geometric Data
picture of Calcium difluoride

Point Group C2v

Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for CaF2 (Calcium difluoride).

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
Ca-F 2

Connectivity
Atom 1 Atom 2
Ca1 F2
Ca1 F3

Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1Σg
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Calculated electric dipole moments for CaF2 (Calcium difluoride).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for CaF2 (Calcium difluoride).

References
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squib reference DOI
Gurvich Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989 10.1351/pac198961061027

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