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

Listing of experimental data for CaOH (Calcium monohydroxide)

INChI SMILES IUPAC name
InChI=1S/Ca.H2O/h;1H2/q+1;/p-1 [Ca]O
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 -173.26 15.00 kJ mol-1 Gurvich
Hfg(0K) enthalpy of formation -170.00 15.00 kJ mol-1 Gurvich
Entropy (298.15K) entropy 238.85   J K-1 mol-1 Gurvich
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 11.05   kJ mol-1 Gurvich
Heat Capacity (298.15K) heat capacity 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) vibrations
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) rotational constants
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 moments of inertia
amu3Å6   0gm3 cm6

Geometric Data
picture of Calcium monohydroxide

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 bond lengths
Distances in Å
  Ca1 O2 H3
Ca1   1.97602.9060
O2 1.9760   0.9300
H3 2.90600.9300  

Calculated geometries for CaOH (Calcium monohydroxide).

Experimental Bond Angles (degrees) from cartesians bond angles
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. reference
5.900 0.100     webbook

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

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