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
  • Reaction thermochemistry data
  • Gas phase ion energetics data
  • Constants of diatomic molecules
  • References
  • Notes
• 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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Reaction 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.

Data compiled by: John E. Bartmess

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

B^- +  =

By formula: B^- + H⁺ = HB

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

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

Data collected through April, 1976

Notes

References

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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]

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]

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]

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

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• 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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