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Experimental data for BeOH (beryllium monohydroxide)

22 02 02 11 45
Other names
BeOH; Beryllium hydroxide;
INChI INChIKey SMILES IUPAC name
InChI=1S/Be.H2O/h;1H2/q+1;/p-1 XTIMETPJOMYPHC-UHFFFAOYSA-M [Be]O
State Conformation
2A' CS
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 -99.73 40.00 kJ mol-1 Gurvich
Hfg(0K) enthalpy of formation -100.00 40.00 kJ mol-1 Gurvich
Entropy (298.15K) entropy 217.05   J K-1 mol-1 Gurvich
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 10.80   kJ mol-1 Gurvich
Heat Capacity (298.15K) heat capacity 43.64   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 Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
2 A' 1246   Shim      

Calculated vibrational frequencies for BeOH (beryllium 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 BeOH (beryllium monohydroxide).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of beryllium monohydroxide

Point Group Cs


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

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for BeOH (beryllium monohydroxide).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-O 1
Be-O 1

Connectivity
Atom 1 Atom 2
O1 Be2
O1 H3
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   2A'
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 2A' Cs True           Cs 2 3
1 2 2Σ C∞v False           C∞v 1 1
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for BeOH (beryllium monohydroxide).
Electric quadrupole moment quadrupole
State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz dipole quadrupole
1 1 2A' Cs True       Cs 2 3
1 2 2Σ C∞v False       C∞v 1 1

Calculated electric quadrupole moments for BeOH (beryllium monohydroxide).

References
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squib reference DOI
Gurvich Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989  
Shim Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volu 10.6028/NBS.NSRDS.39

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