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

Listing of experimental data for HBS (hydrogen boron sulfide)

Other names
Boron hydride sulfide; thioxoborane;
INChI SMILES IUPAC name
InChI=1S/BHS/c1-2/h1H B=S thioxoborane
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     kJ mol-1 JANAF
Hfg(0K) enthalpy of formation -16.71   kJ mol-1 JANAF
Entropy (298.15K) entropy     J K-1 mol-1  
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity     kJ mol-1  
Heat Capacity (298.15K) heat capacity 36.77   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 2736 VEEL5      
2 Σ 1172 Shim      

Calculated vibrational frequencies for HBS (hydrogen boron sulfide).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.63654   1973Pea/McC:1619

Calculated rotational constants for HBS (hydrogen boron sulfide).

Product of moments of inertia moments of inertia
26.4832amu Å2   4.397708E-39gm cm2

Geometric Data
picture of hydrogen 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
rBH 1.169 0.001 1 2 1973Pea/McC:1619
rBS 1.599 0.000 1 3 1973Pea/McC:1619
aHBS 180 2 1 3 1973Pea/McC:1619

Cartesians
Atom x (Å) y (Å) z (Å)
B1 0.0000 0.0000 0.0000
H2 0.0000 0.0000 1.1692
S3 0.0000 0.0000 -1.5995

Atom - Atom Distances bond lengths
Distances in Å
  B1 H2 S3
B1   1.16921.5995
H2 1.1692   2.7686
S3 1.59952.7686  

Calculated geometries for HBS (hydrogen boron sulfide).

Experimental Bond Angles (degrees) from cartesians bond angles
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 B1 S3 180.000

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

Connectivity
Atom 1 Atom 2
B1 H2
B1 S3

Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1Σ

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
11.100 0.050 11.210 0.050 webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Dipole (Debye) Reference comment
1.298 NISTtriatomic  

Calculated electric dipole moments for HBS (hydrogen boron sulfide).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for HBS (hydrogen boron sulfide).

References
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squib reference DOI
1973Pea/McC:1619 EF Pearson, RV McCormick "Rotational spectrum and structure of thioborine: HBS" J. Chem. Phys. 58(4), 1619-1621, 1973 10.1063/1.1679403
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.  
NISTtriatomic NIST Triatomic Spectral Database (http://www.physics.nist.gov/PhysRefData/MolSpec/Triatomic/index.html)  
Shim Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volume 1, NSRDS NBS-39  
VEEL5 M.E. Jacox, Vibrational and Electronic Energy Levels of Polyatomic Transient Molecules, J. Phys. Chem.Ref. Data, Monograph 3 (1994) (updated data in NIST Chemistry Webbook - http://webbook.nist.gov/chemistry/  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)  

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