Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)

Property	Value	Uncertainty	units	Reference	Comment

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	1298	webbook

vibrational zero-point energy: 649.2 cm^-1
Calculated vibrational frequencies for CaH (Calcium monohydride).

Rotational Constants (cm^-1)
See section I.F.4 to change rotational constant units

A	B	C	reference	comment
	4.27660		webbook	Be

Calculated rotational constants for CaH (Calcium monohydride).

Product of moments of inertia
3.94183	amu Å2		6.545661E-40	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
rHCa	2.003	0.000	1	2			webbook

Cartesians

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.0000	0.0000	0.0000
H2	0.0000	0.0000	2.0025

Atom - Atom Distances
Distances in Å

	Ca1	H2
Ca1		2.0025
H2	2.0025

Calculated geometries for CaH (Calcium monohydride).

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond

Bond Type	Count
H-Ca	1

Connectivity

Atom 1	Atom 2
Ca1	H2

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	0.090					webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment
Calculated electric dipole moments for CaH (Calcium monohydride).
Electric quadrupole moment
Calculated electric quadrupole moments for CaH (Calcium monohydride).

References
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squib	reference	DOI
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)

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