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Experimental data for BH (Boron monohydride)

22 02 02 11 45
Other names
Borane; Borane(1);
INChI INChIKey SMILES IUPAC name
InChI=1S/BH/h1H UWBOAQKPEXKXSU-UHFFFAOYSA-N [BH]
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 442.70 8.40 kJ mol-1 JANAF
Hfg(0K) enthalpy of formation 439.52 8.40 kJ mol-1 JANAF
Entropy (298.15K) entropy 171.85   J K-1 mol-1 JANAF
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 8.64   kJ mol-1 JANAF
Heat Capacity (298.15K) heat capacity 29.18   J K-1 mol-1 webbook
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 2269 2367 2007Iri:389      

Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
2366.729 49.33983 0.36227 12.02575 0.421565 1172.635 2007Iri:389

vibrational zero-point energy: 1134.6 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for BH (Boron monohydride).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  12.02575   2007Iri:389

Calculated rotational constants for BH (Boron monohydride).
Product of moments of inertia moments of inertia
1.401795amu Å2   2.327767E-40gm cm2
Geometric Data
picture of Boron monohydride

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 1.232   1 2 1979HUB/HER re

Cartesians
Atom x (Å) y (Å) z (Å)
B1 0.0000 0.0000 0.0000
H2 0.0000 0.0000 1.2324

Atom - Atom Distances bond lengths
Distances in Å
  B1 H2
B1   1.2324
H2 1.2324  

Calculated geometries for BH (Boron monohydride).

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

Connectivity
Atom 1 Atom 2
B1 H2
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1 1979HUB/HER 1Σ
5000 6 1979HUB/HER 3Π
23135.8 2 1979HUB/HER

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
9.770 0.050     webbook

Electron Affinity (eV)
Electron Affinity unc. reference
0.300 0.250 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 1Σ C∞v True       1.270 1969Tho/Dal:1155 ± 0.21 C∞v 1 1
2 1 3Π 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 BH (Boron monohydride).
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
2 1 3Π C∞v True       C∞v 1 1

Calculated electric quadrupole moments for BH (Boron monohydride).

References
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squib reference DOI
1969Tho/Dal:1155 R Thomson, FW Dalby "An experimental determination of the dipole moments of the X(1Σ) and A(1Π) states of the BH molecule" Canadian Journal of Physics, 1969, 47(11): 1155-1158 10.1139/p69-144
1979HUB/HER Huber, K.P.; Herzberg, G., Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules, Van Nostrand Reinhold Co., 1979 10.1007/978-1-4757-0961-2
2007Iri:389 KK Irikura "Experimental Vibrational Zero-Point Energies: Diatomic Molecules" J. Phys. Chem. Ref. Data 36(2), 389, 2007 10.1063/1.2436891
JANAF Chase, M.W., Jr.; Davies, C.A.; Downey, J.R., Jr.; Frurip, D.J.; McDonald, R.A.; Syverud, A.N., JANAF Thermochemical Tables (Third Edition), J. Phys. Chem. Ref. Data,Suppl. 1, 1985, 14, 1.  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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