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Experimental data for B5H9 (pentaborane9)

22 02 02 11 45
INChI INChIKey SMILES IUPAC name
InChI=1S/B5H9/c6-1-5-2(6)8-4(5)9-3(5)7-1/h1-5H USBVLEBZPMQADS-UHFFFAOYSA-N
State Conformation
1A1 C4V
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 73.22   kJ mol-1 1998Yu/Bau:807
Hfg(0K) enthalpy of formation 101.34   kJ mol-1 1998Yu/Bau:807
Entropy (298.15K) entropy 280.62   J K-1 mol-1 1998Yu/Bau:807
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 16.06   kJ mol-1 1998Yu/Bau:807
Heat Capacity (298.15K) heat capacity 99.59   J K-1 mol-1 1998Yu/Bau:807
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 A1 2628   1979Kal:3239      
2 A1 2610          
3 A1 1844          
4 A1 1126          
5 A1 985          
6 A1 799          
7 A1 702          
12 B1 741           B1 and B2 switched
13 B1 240           B1 and B2 switched
14 B2 2610           B1 and B2 switched
16 B2 1036           B1 and B2 switched
17 B2 785           B1 and B2 switched
18 B2 600           B1 and B2 switched
19 E 2610          
20 E 1800          
21 E 1634          
22 E 1409          
23 E 1036          
24 E 892          
25 E 710          
26 E 618          

Calculated vibrational frequencies for B5H9 (pentaborane9).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
0.23356 0.23356 0.16163 1954Hro/Mye:262

Calculated rotational constants for B5H9 (pentaborane9).
Product of moments of inertia moments of inertia
543357.4amu3Å6   2.4880182061185E-114gm3 cm6
Geometric Data
picture of pentaborane9

Point Group C4v


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
rBB 1.687 0.005 1 3 1954Hro/Mye:262

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for B5H9 (pentaborane9).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
B-B 8
H-B 13

Connectivity
Atom 1 Atom 2
B1 B2
B1 B3
B1 B4
B1 B5
B1 B6
B3 B4
B3 B6
B3 H7
B3 H11
B3 H14
B4 B5
B4 H8
B4 H11
B4 H12
B5 B6
B5 H9
B5 H12
B5 H13
B6 H10
B6 H13
B6 H14
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A1

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
9.900 0.030     webbook
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 1A1 C4v True     2.130 2.130 1954Hro/Mye:262   C4v 1 1
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 B5H9 (pentaborane9).
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 1A1 C4v True       C4v 1 1

Calculated electric quadrupole moments for B5H9 (pentaborane9).
References
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squib reference DOI
1954Hro/Mye:262 HJ Hrotowski, RJ Myers "The microwave Spectra, Structure, and Dipole Moment of Stable Pentaborane" J. Chem. Phys. 22, 262, 1954 10.1063/1.1740048
1979Kal:3239 VF Kalasinsky "Raman Spectra and Vibrational Dephasing of Pentabroane(9)" J. Phys. Chem. 83, 3239, 1979 10.1021/j100488a011
1998Yu/Bau:807 CL Yu, SH Bauer "Thermochemistry of the Boranes" J. Phys. Chem. Ref. Data 27, 807, 1998 10.1063/1.556022
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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