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Experimental data for HSiBr (monobromosilylene)

22 02 02 11 45
INChI INChIKey SMILES IUPAC name
InChI=1S/BrHSi/c1-2/h2H [SiH]Br
State Conformation
1A' CS
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
1 A' 1976 2011 webbook       fund from webbook SiH str
2 A' 772 775 2001Hos/Ndi:5485-5491       equil from Hos/Ndi bend
3 A' 413 414         SiBr stretch

vibrational zero-point energy: 1580.6 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for HSiBr (monobromosilylene).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment

Calculated rotational constants for HSiBr (monobromosilylene).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of monobromosilylene

Point Group Cs


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
rSiH 1.518 0.001 1 3 1996Har/Har:10189-10200
rSiBr 2.237 0.001 1 2 1996Har/Har:10189-10200
aHSiBr 93.4 0.3 2 1 3 1996Har/Har:10189-10200

Cartesians
Atom x (Å) y (Å) z (Å)
Si1 0.0303 1.5641 0.0000
Br2 0.0303 -0.6729 0.0000
H3 -1.4850 1.6541 0.0000

Atom - Atom Distances bond lengths
Distances in Å
  Si1 Br2 H3
Si1   2.23701.5180
Br2 2.2370   2.7769
H3 1.51802.7769  

Calculated geometries for HSiBr (monobromosilylene).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle
Br2 Si1 H3 93.400

Bond descriptions


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

Connectivity
Atom 1 Atom 2
Si1 Br2
Si1 H3
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 1A' Cs True           Cs 2 3
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for HSiBr (monobromosilylene).
Electric quadrupole moment quadrupole
State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz dipole quadrupole
1 1 1A' Cs True       Cs 2 3

Calculated electric quadrupole moments for HSiBr (monobromosilylene).

References
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squib reference DOI
1996Har/Har:10189-10200 H Harjanto, WW Harper, DJ Clouthier "Resolution of anomalies in the geometry and vibrational frequencies of monobromosilylene (HSiBr) by pulsed discharge jet spectroscopy" J. Chem. Phys. 105, 10189 (1996) 10.1063/1.472962
2001Hos/Ndi:5485-5491 DA Hostutler, N Ndiege, DJ Clouthier "Emission spectroscopy, harmonic vibrational frequencies, and improved ground state structures of jet-cooled monochloro- and monobromosilylene „HSiCl and HBSir"J. Chem. Phys. 115, 5485 (201) 10.1063/1.1397795
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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