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

Listing of experimental data for BS (boron sulfide)

Other names
Boron sulfide;
INChI SMILES IUPAC name
InChI=1/BS/c1-2 [B]=S
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 243.10 17.00 kJ mol-1 JANAF
Hfg(0K) enthalpy of formation 240.00 17.00 kJ mol-1 JANAF
Entropy (298.15K) entropy 216.19 0.42 J K-1 mol-1 JANAF
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 8.72   kJ mol-1 JANAF
Heat Capacity (298.15K) heat capacity 30.05   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 1180 2007Iri:389      
Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
1179.91 6.25 -0.0083 0.79478 0.00578 588.3861 2007Iri:389

vibrational zero-point energy: 590.0 cm-1
Calculated vibrational frequencies for BS (boron sulfide).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.79478   2007Iri:389

Calculated rotational constants for BS (boron sulfide).

Product of moments of inertia moments of inertia
21.21044amu Å2   3.52213E-39gm cm2

Geometric Data
picture of boron 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
rBS 1.609   1 2 1979HUB/HER re

Cartesians
Atom x (Å) y (Å) z (Å)
B1 0.0000 0.0000 0.0000
S2 0.0000 0.0000 1.6092

Atom - Atom Distances bond lengths
Distances in Å
  B1 S2
B1   1.6092
S2 1.6092  

Calculated geometries for BS (boron sulfide).

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

Connectivity
Atom 1 Atom 2
B1 S2

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 BS (boron sulfide).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for BS (boron sulfide).

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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