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)	-173.26	15.00	kJ mol-1	Gurvich
Hfg(0K)	-170.00	15.00	kJ mol-1	Gurvich
Entropy (298.15K)	238.85		J K-1 mol-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	11.05		kJ mol-1	Gurvich
Heat Capacity (298.15K)	46.73		J K-1 mol-1	Gurvich

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	3847	webbook
2	Σ	353	webbook
3	Π	609	webbook

vibrational zero-point energy: 2709.0 cm^-1
Calculated vibrational frequencies for CaOH (Calcium monohydroxide).

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

A	B	C	reference	comment

Calculated rotational constants for CaOH (Calcium monohydroxide).

Product of moments of inertia
	amu3Å6		0	gm3 cm6

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
rOCa	1.976	0.004	1	2			1998Kuc	re
rHO	0.930	0.007	2	3			1998Kuc	re

Cartesians

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.0000	0.0000	-1.9760
O2	0.0000	0.0000	0.0000
H3	0.0000	0.0000	0.9300

Atom - Atom Distances
Distances in Å

	Ca1	O2	H3
Ca1		1.9760	2.9060
O2	1.9760		0.9300
H3	2.9060	0.9300

Calculated geometries for CaOH (Calcium monohydroxide).

Experimental Bond Angles (degrees) from cartesians

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Ca1	O2	H3	180.000

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

Bond Type	Count
O-Ca	1
H-O	1

Connectivity

Atom 1	Atom 2
Ca1	O2
O2	H3

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.	Electron Affinity	E.A. unc.	reference
5.900	0.100					webbook

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

References
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squib	reference	DOI
1998Kuc	K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998
Gurvich	Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989	10.1351/pac198961061027
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)

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