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)	-104.60		kJ mol-1	webbook
Hfg(0K)			kJ mol-1	webbook
Entropy (298.15K)	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)

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)
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
110.7378	amu Å2		1.838873E-38	gm cm2

Geometric Data

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

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
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

Ionization Energies (eV)

Ionization Energy	I.E. unc.	vertical I.E.	v.I.E. unc.	Electron Affinity	E.A. unc.	reference
5.860	0.070					webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment

Dipole (Debye)	Reference	comment
4.265	NISTDiatomic	+-0.02

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