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

Listing of experimental data for CaCl (calcium monochloride)

INChI SMILES IUPAC name
InChI=1S/Ca.ClH/h;1H/q+1;/p-1 [Ca]Cl
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 -104.60   kJ mol-1 webbook
Hfg(0K) enthalpy of formation     kJ mol-1 webbook
Entropy (298.15K) entropy 241.50   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 368 webbook      

vibrational zero-point energy: 183.8 cm-1
Calculated vibrational frequencies for CaCl (calcium monochloride).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.15223   NISTDiatomics

Calculated rotational constants for CaCl (calcium monochloride).

Product of moments of inertia moments of inertia
110.7378amu Å2   1.838873E-38gm cm2

Geometric Data
picture of calcium monochloride

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
rClCa 2.437   1 2 NISTdiatomic re

Cartesians
Atom x (Å) y (Å) z (Å)
Ca1 0.0000 0.0000 0.0000
Cl2 0.0000 0.0000 2.4368

Atom - Atom Distances bond lengths
Distances in Å
  Ca1 Cl2
Ca1   2.4368
Cl2 2.4368  

Calculated geometries for CaCl (calcium monochloride).

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

Connectivity
Atom 1 Atom 2
Ca1 Cl2

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
5.860 0.070     webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Dipole (Debye) Reference comment
4.265 NISTDiatomic +-0.02

Calculated electric dipole moments for CaCl (calcium monochloride).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for CaCl (calcium monochloride).

References
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squib reference DOI
NISTdiatomic NIST Diatomic Spectral Database (www.physics.nist.gov/PhysRefData/MolSpec/Diatomic/index.html)  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)  

Got a better number? Please email us at cccbdb@nist.gov


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