National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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

Listing of experimental data for HBO (Boron hydride oxide)

Other names
Boron hydride oxide; 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 (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment
1 Σ 2850 Gurvich      
2 Σ 1826 Gurvich      
3 Π 756 Gurvich      

vibrational zero-point energy: 3093.9 cm-1
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


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


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

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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 10.1351/pac198961061027

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