return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Experimental > One molecule all properties

Experimental data for HBO (Boron hydride oxide)

22 02 02 11 45
Other names
Boron hydride oxide; oxoborane;
INChI INChIKey SMILES IUPAC name
InChI=1S/BHO/c1-2/h1H UXUFOKFTFHRQTE-UHFFFAOYSA-N B=O oxoborane
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 -210.63 25.00 kJ mol-1 Gurvich
Hfg(0K) enthalpy of formation -210.00 25.00 kJ mol-1 Gurvich
Entropy (298.15K) entropy 202.69   J K-1 mol-1 Gurvich
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 9.17   kJ mol-1 Gurvich
Heat Capacity (298.15K) heat capacity 35.31   J K-1 mol-1 Gurvich
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 Σ 2850   Gurvich      
2 Σ 1826   Gurvich      
3 Π 756   Gurvich      

vibrational zero-point energy: 3093.9 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for HBO (Boron hydride oxide).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  1.30838   1989Kaw/End:116

Calculated rotational constants for HBO (Boron hydride oxide).
Product of moments of inertia moments of inertia
12.88435amu Å2   2.139531E-39gm cm2
Geometric Data
picture of Boron hydride oxide

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 1.166   1 2 1989Kaw/End:116
rBO 1.200   1 3 1989Kaw/End:116

Cartesians
Atom x (Å) y (Å) z (Å)
B1 0.0000 0.0000 1.1660
H2 0.0000 0.0000 0.0000
O3 0.0000 0.0000 2.3660

Atom - Atom Distances bond lengths
Distances in Å
  B1 H2 O3
B1   1.16601.2000
H2 1.1660   2.3660
O3 1.20002.3660  

Calculated geometries for HBO (Boron hydride oxide).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle
H2 B1 O3 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=O 1

Connectivity
Atom 1 Atom 2
B1 H2
B1 O3
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1Σ
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 1Σ C∞v True           C∞v 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 HBO (Boron hydride oxide).
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 1Σ C∞v True       C∞v 1 1

Calculated electric quadrupole moments for HBO (Boron hydride oxide).

References
By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to cccbdb@nist.gov.
squib reference DOI
1989Kaw/End:116 Kawashima, Y.; Endo, Y.; Hirota, E. "Microwave Spectrum, Molecular Structure, and Force Filed of HBO." Journal of Molecular Spectroscopy. 133, 116-127 (1989) 10.1016/0022-2852(89)90247-6
Gurvich Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989  

Got a better number? Please email us at cccbdb@nist.gov


Browse
PreviousNext