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Experimental data for BeCl2 (Beryllium chloride)

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INChI INChIKey SMILES IUPAC name
InChI=1S/Be.2ClH/h;2*1H/q+2;;/p-2 LWBPNIJBHRISSS-UHFFFAOYSA-L Cl[Be]Cl
State Conformation
1Σg D*H
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 -361.54 3.20 kJ mol-1 Gurvich
Hfg(0K) enthalpy of formation -362.49 3.20 kJ mol-1 Gurvich
Entropy (298.15K) entropy 250.26   J K-1 mol-1 Gurvich
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 12.08   kJ mol-1 Gurvich
Heat Capacity (298.15K) heat capacity 51.05   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 Σu 1122   webbook      
3 Πu 238   webbook      

Calculated vibrational frequencies for BeCl2 (Beryllium chloride).
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 BeCl2 (Beryllium chloride).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Beryllium chloride

Point Group D∞h


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
rBeCl 1.750 0.020 1 2 Gurvich

Cartesians
Atom x (Å) y (Å) z (Å)
Be1 0.0000 0.0000 0.0000
Cl2 0.0000 0.0000 1.7500
Cl3 0.0000 0.0000 -1.7500

Atom - Atom Distances bond lengths
Distances in Å
  Be1 Cl2 Cl3
Be1   1.75001.7500
Cl2 1.7500   3.5000
Cl3 1.75003.5000  

Calculated geometries for BeCl2 (Beryllium chloride).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle
Cl2 Be1 Cl3 180.000

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
Be-Cl 2

Connectivity
Atom 1 Atom 2
Be1 Cl2
Be1 Cl3
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1Σg
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 1Σg D∞h True           D∞h 0 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 BeCl2 (Beryllium chloride).
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 1Σg D∞h True       D∞h 0 1

Calculated electric quadrupole moments for BeCl2 (Beryllium chloride).

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  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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