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

Listing of experimental data for BeH (beryllium monohydride)

Other names
Beryllium hydride;
INChI SMILES IUPAC name
InChI=1/Be.H [BeH]
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 321.00 29.00 kJ mol-1 JANAF
Hfg(0K) enthalpy of formation 319.00 29.00 kJ mol-1 JANAF
Entropy (298.15K) entropy 176.82   J K-1 mol-1 JANAF
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 8.65   kJ mol-1 JANAF
Heat Capacity (298.15K) heat capacity 29.24   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 2061 2007Iri:389      
Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
2061.235 37.32666 0.084 10.31992 0.3084176 1022.232 2007Iri:389

vibrational zero-point energy: 1030.6 cm-1
Calculated vibrational frequencies for BeH (beryllium monohydride).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  10.31992   2007Iri:389

Calculated rotational constants for BeH (beryllium monohydride).

Product of moments of inertia moments of inertia
1.633504amu Å2   2.712535E-40gm cm2

Geometric Data
picture of beryllium monohydride

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
rBeH 1.343   1 2 1979HUB/HER re

Cartesians
Atom x (Å) y (Å) z (Å)
Be1 0.0000 0.0000 0.0000
H2 0.0000 0.0000 1.3426

Atom - Atom Distances bond lengths
Distances in Å
  Be1 H2
Be1   1.3426
H2 1.3426  

Calculated geometries for BeH (beryllium monohydride).

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

Connectivity
Atom 1 Atom 2
Be1 H2

Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 2 1979HUB/HER 2Σ
20033.19 4 1979HUB/HER
50882 4 1979HUB/HER

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

Electron Affinity (eV)
Electron Affinity unc. reference
0.700 0.100 webbook

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

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)  

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


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