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Experimental data for Be2 (Beryllium diatomic)

22 02 02 11 45
Other names
Beryllium; diberyllium;
INChI INChIKey SMILES IUPAC name
InChI=1S/2Be SQOQGLGTQLQRCC-UHFFFAOYSA-N [Be][Be] diberyllium
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 637.20 7.00 kJ mol-1 JANAF
Hfg(0K) enthalpy of formation 631.14 7.00 kJ mol-1 JANAF
Entropy (298.15K) entropy 206.40 4.00 J K-1 mol-1 JANAF
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 9.96   kJ mol-1 JANAF
Heat Capacity (298.15K) heat capacity 27.47   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 Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference

Calculated vibrational frequencies for Be2 (Beryllium diatomic).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.60860   1999Mar:399

Calculated rotational constants for Be2 (Beryllium diatomic).
Product of moments of inertia moments of inertia
27.69903amu Å2   4.599604E-39gm cm2
Geometric Data
picture of Beryllium diatomic

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
rBeBe 2.460   1 2 1984Bon/Eng:568 r0 value

Cartesians
Atom x (Å) y (Å) z (Å)
Be1 0.0000 0.0000 0.0000
Be2 0.0000 0.0000 2.4600

Atom - Atom Distances bond lengths
Distances in Å
  Be1 Be2
Be1   2.4600
Be2 2.4600  

Calculated geometries for Be2 (Beryllium diatomic).

Bond descriptions


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

Connectivity
Atom 1 Atom 2
Be1 Be2
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1 1979HUB/HER 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       0.000 NSRDS-NBS10   D∞h 0 1
2 1 3Πg 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 Be2 (Beryllium diatomic).
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
2 1 3Πg D∞h True       D∞h 0 1

Calculated electric quadrupole moments for Be2 (Beryllium diatomic).

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 10.1007/978-1-4757-0961-2
1984Bon/Eng:568 VE Bondybey, JH English, "Laser Vaporization of beryllium: Gas phase spectrum and molecular potential of Be2" J. Chem. Phys. 80, 568, 1984 10.1063/1.446434
1999Mar:399 Martin, J. "The ground-state spectroscopic constants of Be2 revisited." Chemical Physics Letters. 303, 399-407 (1999) 10.1016/S0009-2614(99)00214-6
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.  
NSRDS-NBS10 R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967 10.6028/NBS.NSRDS.10
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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