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

Listing of experimental data for BeO (beryllium oxide)

Other names
BeO; Beryllia; Beryllium monoxide; Beryllium oxide; Beryllium oxide (BeO); Beryllium oxide, α; Thermalox;
INChI SMILES IUPAC name
InChI=1/Be.O [Be]=O Beryllium oxide
State Conformation
1Σ 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 136.40 13.00 kJ mol-1 JANAF
Hfg(0K) enthalpy of formation 134.00 13.00 kJ mol-1 JANAF
Entropy (298.15K) entropy 197.63 0.40 J K-1 mol-1 JANAF
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 8.69   kJ mol-1 JANAF
Heat Capacity (298.15K) heat capacity 29.48   J K-1 mol-1 JANAF
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 1457 2007Iri:389      
Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
1457.09 11.311 0.0143 1.5847 0.01784 725.8336 2007Iri:389

vibrational zero-point energy: 728.5 cm-1
Calculated vibrational frequencies for BeO (beryllium oxide).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  1.58470   2007Iri:389

Calculated rotational constants for BeO (beryllium oxide).

Product of moments of inertia moments of inertia
10.63774amu Å2   1.766466E-39gm cm2

Geometric Data
picture of beryllium oxide

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
rBeO 1.331   1 2 1979HUB/HER re

Cartesians
Atom x (Å) y (Å) z (Å)
Be1 0.0000 0.0000 0.0000
O2 0.0000 0.0000 1.3309

Atom - Atom Distances bond lengths
Distances in Å
  Be1 O2
Be1   1.3309
O2 1.3309  

Calculated geometries for BeO (beryllium oxide).

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

Connectivity
Atom 1 Atom 2
Be1 O2

Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1 1979HUB/HER 1Σ

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
10.100 0.400     webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Calculated electric dipole moments for BeO (beryllium oxide).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for BeO (beryllium oxide).

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  
2007Iri:389 KK Irikura "Experimental Vibrational Zero-Point Energies: Diatomic Molecules" J. Phys. Chem. Ref. Data 36(2), 389, 2007 10.1063/1.2436891
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)  

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