National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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

Listing of experimental data for BeS (beryllium sulfide)

Other names
Beryllium sulfide; Beryllium sulfide (BeS);
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 264.00 63.00 kJ mol-1 JANAF
Hfg(0K) enthalpy of formation 261.00 63.00 kJ mol-1 JANAF
Entropy (298.15K) entropy 210.29 0.42 J K-1 mol-1 JANAF
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 8.78   kJ mol-1 JANAF
Heat Capacity (298.15K) heat capacity 30.79   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 998 Gurvich      
Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
997.94 6.137 0.79059 0.00664 497.4147 2007Iri:389

vibrational zero-point energy: 499.0 cm-1
Calculated vibrational frequencies for BeS (beryllium sulfide).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.79059   1979HUB/HER

Calculated rotational constants for BeS (beryllium sulfide).

Product of moments of inertia moments of inertia
21.32285amu Å2   3.540797E-39gm cm2
Geometric Data
picture of beryllium sulfide

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
rBeS 1.742   1 2 1979HUB/HER re


Atom x (Å) y (Å) z (Å)
Be1 0.0000 0.0000 0.0000
S2 0.0000 0.0000 1.7415

Atom - Atom Distances bond lengths
Distances in Å

  Be1 S2
Be1   1.7415
S2 1.7415  

Calculated geometries for BeS (beryllium sulfide).

Bond descriptions

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


Atom 1 Atom 2
Be1 S2
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1 1979HUB/HER 1Σ
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Calculated electric dipole moments for BeS (beryllium sulfide).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for BeS (beryllium sulfide).

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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
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 (  

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