National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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II.A.3. (XII.A.1.)

Listing of experimental geometry data for HBS (hydrogen boron sulfide)

Rotational Constants (cm-1)


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

Point Group C∞v

Internal coordinates

(distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rBH 1.169 1 2 1973Pea/McC:1619
rBS 1.599 1 3 1973Pea/McC:1619
aHBS 180 2 1 3 1973Pea/McC:1619
picture of hydrogen boron sulfide

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

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 (Å)

  B1 H2 S3
B11.16921.5995
H21.16922.7686
S31.59952.7686

Calculated geometries 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

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