Borane(1)

• Formula: BH
• Molecular weight: 11.819
• IUPAC Standard InChI: InChI=1S/BH/h1H Copy

  
• IUPAC Standard InChIKey: UWBOAQKPEXKXSU-UHFFFAOYSA-N Copy
• CAS Registry Number: 13766-26-2
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
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• Information on this page:
  • Gas phase thermochemistry data
  • Gas phase ion energetics data
  • Constants of diatomic molecules
  • References
  • Notes
• Other data available:
  • Reaction thermochemistry data
• Data at other public NIST sites:
  • Gas Phase Kinetics Database
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Gas phase thermochemistry data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Gas Phase Heat Capacity (Shomate Equation)

C_p° = A + B*t + C*t² + D*t³ + E/t²
H° − H°_298.15= A*t + B*t²/2 + C*t³/3 + D*t⁴/4 − E/t + F − H
S° = A*ln(t) + B*t + C*t²/2 + D*t³/3 − E/(2*t²) + G
    C_p = heat capacity (cal/mol*K)
    H° = standard enthalpy (kcal/mol)
    S° = standard entropy (cal/mol*K)
    t = temperature (K) / 1000.

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Gas phase ion energetics data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data evaluated as indicated in comments:
L - Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to HB⁺ (ion structure unspecified)

Electron affinity determinations

Ionization energy determinations

De-protonation reactions

B^- +  =

By formula: B^- + H⁺ = HB

Constants of diatomic molecules

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Klaus P. Huber and Gerhard H. Herzberg

Data collected through April, 1976

Notes

References

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Constants of diatomic molecules, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Chase, 1998
Chase, M.W., Jr., NIST-JANAF Themochemical Tables, Fourth Edition, J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [all data]

Reid, 1993
Reid, C.J., Electron Affinities of BH, B2, BC, and BN molecules determined using Charge Inversion Spectrometry, Int. J. Mass Spectrom. Ion Proc., 1993, 127, 147, https://doi.org/10.1016/0168-1176(93)87087-9 . [all data]

Huber and Herzberg, 1979
Huber, K.P.; Herzberg, G., Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules,, Van Nostrand Reinhold Co., 1979, ,1. [all data]

Steck, Pressley, et al., 1969
Steck, S.J.; Pressley, G.A., Jr.; Stafford, F.E., Mass spectrometric investigation of the high-temperature reaction of hydrogen with boron carbide, J. Phys. Chem., 1969, 73, 1000. [all data]

Bauer, Herzberg, et al., 1964
Bauer, S.H.; Herzberg, G.; Johns, J.W.C., The absorption spectrum of BH and BD in the vacuum ultraviolet, J. Mol. Spectry., 1964, 13, 256. [all data]

Scheer, Bilodeau, et al., 1998
Scheer, M.; Bilodeau, R.C.; Haugen, H.K., Negative ion of boron: An experimental study of the P-3 ground state, Phys. Rev. Lett., 1998, 80, 12, 2562-2565, https://doi.org/10.1103/PhysRevLett.80.2562 . [all data]

Johns and Lepard, 1975
Johns, J.W.C.; Lepard, D.W., Calculation of rotation-electronic energies and relative transition intensities in diatomic molecules, J. Mol. Spectrosc., 1975, 55, 374. [all data]

Douglas, 1941
Douglas, A.E., New electronic transitions of the BH molecule, Can. J. Res. Sect. A, 1941, 19, 27. [all data]

Johns, Grimm, et al., 1967
Johns, J.W.C.; Grimm, F.A.; Porter, R.F., On the spectrum of BH in the near ultraviolet, J. Mol. Spectrosc., 1967, 22, 435. [all data]

Lochte-Holtgreven and van der Vleugel, 1931
Lochte-Holtgreven, W.; van der Vleugel, E.S., Uber ein bandenspektrum des borhydrides, Z. Phys., 1931, 70, 188. [all data]

Almy and Horsfall, 1937
Almy, G.M.; Horsfall, R.B., Jr., The spectra of neutral and ionized boron hydride, Phys. Rev., 1937, 51, 491. [all data]

Thrush, 1960
Thrush, B.A., Absorption spectra of diatomic radicals containing boron or silicon, Nature (London), 1960, 186, 1044. [all data]

Ginter, 1966
Ginter, M.L., Molecular constants for 1-uncoupled electronic states of diatomic molecules, J. Chem. Phys., 1966, 44, 950. [all data]

Browne and Greenawalt, 1970
Browne, J.C.; Greenawalt, E.M., A new double minimum problem: the B¹Σ⁺ state of BH, Chem. Phys. Lett., 1970, 7, 363. [all data]

Pearson, Bender, et al., 1971
Pearson, P.K.; Bender, C.F.; Schaefer, H.F., III, Theoretical description of molecular Rydberg states: B¹Σ⁺ and lowest ³Σ⁺ states of BH, J. Chem. Phys., 1971, 55, 5235. [all data]

Grimaldi, Lecourt, et al., 1966
Grimaldi, F.; Lecourt, A.; Lefebvre-Brion, H.; Moser, C.M., Calculation of Rydberg levels of BH and AlH, J. Mol. Spectrosc., 1966, 20, 341. [all data]

Herzberg and Mundie, 1940
Herzberg, G.; Mundie, L.G., On the predissociation of several diatomic molecules, J. Chem. Phys., 1940, 8, 263. [all data]

Hurley, 1961
Hurley, A.C., Electronic structure of the first row hydrides. III. Predissociation by rotation in the A¹Π state and the dissociation energy of BH, Proc. R. Soc. London A, 1961, 261, 237. [all data]

Blint and Goddard, 1974
Blint, R.J.; Goddard, W.A., III, The orbital description of the potential energy curves and properties of the lower excited states of the BH molecule, Chem. Phys., 1974, 3, 297. [all data]

Thomson and Dalby, 1969
Thomson, R.; Dalby, F.W., An experimental determination of the dipole moments of the X(¹Σ) and A(¹Π) states of the BH molecule, Can. J. Phys., 1969, 47, 1155. [all data]

Smith, 1971
Smith, W.H., Absolute oscillator strengths for the CH⁺, CD⁺, and BH A¹Π-X¹Σ⁺ transition, J. Chem. Phys., 1971, 54, 1384. [all data]

Harrison and Allen, 1969
Harrison, J.F.; Allen, L.C., The electronic structure and molecular properties of boron hydride in its ground and excited states, J. Mol. Spectrosc., 1969, 29, 432. [all data]

Stevens and Lipscomb, 1965
Stevens, R.M.; Lipscomb, W.N., Perturbed Hartree-Fock calculations. V. Magnetic properties of the BH molecule, J. Chem. Phys., 1965, 42, 3666. [all data]

Cade and Huo, 1967
Cade, P.E.; Huo, W.M., Electronic structure of diatomic molecules. VI.A. Hartree-Fock wavefunctions and energy quantities for the ground states of the first-row hydrides, AH, J. Chem. Phys., 1967, 47, 614. [all data]

Banyard and Taylor, 1975
Banyard, K.E.; Taylor, G.K., Potential energy curves and spectroscopic constants for BeH⁺, BH and CH⁺, J. Phys. B:, 1975, 8, 137. [all data]

Meyer and Rosmus, 1975
Meyer, W.; Rosmus, P., PNO-Cl and CEPA studies of electron correlation effects. III. Spectroscopic constants and dipole moment functions for the ground states of the first-row and second-row diatomic hydrides, J. Chem. Phys., 1975, 63, 2356. [all data]

Ellison, 1965
Ellison, F.O., Modified atoms-in-molecules model for predicting diatomic ground- and excited-state potential-energy curves. I. LiH, BeH, and BH, J. Chem. Phys., 1965, 43, 3654. [all data]

Griffing and Simons, 1975
Griffing, K.M.; Simons, J., Theoretical studies of molecular ions. The ionization potential and electron affinity of BH, J. Chem. Phys., 1975, 62, 535. [all data]

Notes

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Constants of diatomic molecules, References

• Symbols used in this document:
  

  EA	Electron affinity
  IE (evaluated)	Recommended ionization energy
  S°gas,1 bar	Entropy of gas at standard conditions (1 bar)
  ΔfH°gas	Enthalpy of formation of gas at standard conditions
  ΔrG°	Free energy of reaction at standard conditions
  ΔrH°	Enthalpy of reaction at standard conditions

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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