National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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

Listing of experimental data for CaCl (calcium monochloride)

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


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


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).

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