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

Listing of experimental data for CaF (Calcuium monofluoride)

InChI=1S/Ca.FH/h;1H/q+1;/p-1 [Ca]F
State Conformation
2Σ C*V
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 -271.96   kJ mol-1 webbook
Hfg(0K) enthalpy of formation     kJ mol-1 webbook
Entropy (298.15K) entropy 229.65   J K-1 mol-1 webbook
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 Σ 581 webbook       omega e

vibrational zero-point energy: 290.5 cm-1
Calculated vibrational frequencies for CaF (Calcuium monofluoride).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.33850   webbook

Calculated rotational constants for CaF (Calcuium monofluoride).

Product of moments of inertia moments of inertia
49.80098amu Å2   8.269775E-39gm cm2

Geometric Data
picture of Calcuium monofluoride

Point Group C∞v

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
rFCa 1.967 0.001 1 2 webbook re

Atom x (Å) y (Å) z (Å)
Ca1 0.0000 0.0000 1.9760
F2 0.0000 0.0000 0.0000

Atom - Atom Distances bond lengths
Distances in Å
  Ca1 F2
Ca1   1.9760
F2 1.9760  

Calculated geometries for CaF (Calcuium monofluoride).

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
F-Ca 1

Atom 1 Atom 2
Ca1 F2

Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 2   2Σ

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
5.828 0.002     webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Calculated electric dipole moments for CaF (Calcuium monofluoride).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for CaF (Calcuium monofluoride).

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