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

Listing of experimental data for BeCl (beryllium chloride)

Other names
Beryllium chloride;
INChI SMILES IUPAC name
InChI=1/Be.ClH/h;1H/q+1;/p-1 [Be]Cl
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 60.70 12.60 kJ mol-1 JANAF
Hfg(0K) enthalpy of formation 58.30 12.60 kJ mol-1 JANAF
Entropy (298.15K) entropy 217.60   J K-1 mol-1 JANAF
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 8.86   kJ mol-1 JANAF
Heat Capacity (298.15K) heat capacity 31.39   J K-1 mol-1 webbook
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 847 Gurvich      

vibrational zero-point energy: 423.4 cm-1
Calculated vibrational frequencies for BeCl (beryllium chloride).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.72850   1979HUB/HER

Calculated rotational constants for BeCl (beryllium chloride).

Product of moments of inertia moments of inertia
23.14019amu Å2   3.842579E-39gm cm2

Geometric Data
picture of beryllium chloride

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
rBeCl 1.797   1 2 1979HUB/HER re

Cartesians
Atom x (Å) y (Å) z (Å)
Be1 0.0000 0.0000 0.0000
Cl2 0.0000 0.0000 1.7971

Atom - Atom Distances bond lengths
Distances in Å
  Be1 Cl2
Be1   1.7971
Cl2 1.7971  

Calculated geometries for BeCl (beryllium chloride).

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

Connectivity
Atom 1 Atom 2
Be1 Cl2

Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 2 1979HUB/HER 2Σ
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Calculated electric dipole moments for BeCl (beryllium chloride).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for BeCl (beryllium chloride).

References
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squib reference DOI
1979HUB/HER Huber, K.P.; Herzberg, G., Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules,, Van Nostrand Reinhold Co., 1979  
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
JANAF Chase, M.W., Jr.; Davies, C.A.; Downey, J.R., Jr.; Frurip, D.J.; McDonald, R.A.; Syverud, A.N., JANAF Thermochemical Tables (Third Edition), J. Phys. Chem. Ref. Data,Suppl. 1, 1985, 14, 1.  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)  

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


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