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Borane(1)


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.

Quantity Value Units Method Reference Comment
Deltafgas442.67kJ/molReviewChase, 1998Data last reviewed in December, 1964
Quantity Value Units Method Reference Comment
gas,1 bar171.85J/mol*KReviewChase, 1998Data last reviewed in December, 1964

Gas Phase Heat Capacity (Shomate Equation)

Cp° = 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
    Cp = heat capacity (J/mol*K)
    H° = standard enthalpy (kJ/mol)
    S° = standard entropy (J/mol*K)
    t = temperature (K) / 1000.

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View table.

Temperature (K) 298. - 1000.1000. - 6000.
A 30.9199733.59007
B -12.548822.726701
C 26.09904-0.432931
D -11.314370.030087
E -0.001311-2.825594
F 433.7929426.6634
G 211.9422204.7336
H 442.6672442.6672
ReferenceChase, 1998Chase, 1998
Comment Data last reviewed in December, 1964 Data last reviewed in December, 1964

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- + Hydrogen cation = Borane(1)

By formula: B- + H+ = HB

Quantity Value Units Method Reference Comment
Deltar1622. ± 8.8kJ/molD-EAScheer, Bilodeau, et al., 1998gas phase; tunable IR laser
Quantity Value Units Method Reference Comment
Deltar1594. ± 9.2kJ/molH-TSScheer, Bilodeau, et al., 1998gas phase; tunable IR laser

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 BH+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)9.77 ± 0.05eVN/AN/AL

Electron affinity determinations

EA (eV) Reference Comment
0.30 ± 0.25Reid, 1993B

Ionization energy determinations

IE (eV) Method Reference Comment
9.77EVALHuber and Herzberg, 1979LLK
9.8 ± 0.5EISteck, Pressley, et al., 1969RDSH
9.77 ± 0.05SBauer, Herzberg, et al., 1964RDSH

De-protonation reactions

B- + Hydrogen cation = Borane(1)

By formula: B- + H+ = HB

Quantity Value Units Method Reference Comment
Deltar1622. ± 8.8kJ/molD-EAScheer, Bilodeau, et al., 1998gas phase; tunable IR laser; B
Quantity Value Units Method Reference Comment
Deltar1594. ± 9.2kJ/molH-TSScheer, Bilodeau, et al., 1998gas phase; tunable IR laser; B

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

Symbols used in the table of constants
SymbolMeaning
State electronic state and / or symmetry symbol
Te minimum electronic energy (cm-1)
ωe vibrational constant – first term (cm-1)
ωexe vibrational constant – second term (cm-1)
ωeye vibrational constant – third term (cm-1)
Be rotational constant in equilibrium position (cm-1)
αe rotational constant – first term (cm-1)
γe rotation-vibration interaction constant (cm-1)
De centrifugal distortion constant (cm-1)
βe rotational constant – first term, centrifugal force (cm-1)
re internuclear distance (Å)
Trans. observed transition(s) corresponding to electronic state
ν00 position of 0-0 band (units noted in table)
Diatomic constants for 11B1H
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
(5d) 1           5d larrow X 
Bauer, Herzberg, et al., 1964
K 1Pi (4d) 2           K larrow X 71840
Bauer, Herzberg, et al., 1964
J 1Sigma+ 4p 2           J larrow X 3 70040
Bauer, Herzberg, et al., 1964
I 1Sigma+ 4s     [11.99] 4     [1.234] I larrow X 3 67395.8 Z
Bauer, Herzberg, et al., 1964; Johns and Lepard, 1975
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
H 1Delta 3d     [12.255] 4     [1.2206] H larrow A 43345.7 Z
missing citation; Johns and Lepard, 1975
     [12.255] 4     [1.2206] H larrow X 66419.7 Z
missing citation; Johns and Lepard, 1975
G 1Pi 3d     [12.255] 4     [1.2206] G larrow X 66399.3 Z
missing citation; Johns and Lepard, 1975
F 1Sigma+ 3d     [12.255] 4     [1.2206] F larrow X 66079.5 Z
missing citation; Johns and Lepard, 1975
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
E 1Sigma+ 3p     [12.321]   [0.0013]  [1.2173] E larrow X 61872.3 Z
missing citation
D 1Pi 3p     [12.321]   [0.0013]  [1.2173] D larrow X 61105.4 Z
missing citation
C 1Sigma+ 55281.1 2474.72 Z 54.424 5 0.228 12.410 6 0.432  [0.001247] 7  1.2129 C rarrow A V 32259.78 Z
Douglas, 1941; Johns, Grimm, et al., 1967
           C larrow X 3 55333.69 Z
Bauer, Herzberg, et al., 1964
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
B 1Sigma+ 3s 52335.8 2.3399.91 Z 69.519 8 -3.927 12.399 9 0.485 10 -0.424 0.00126 11 0.0001 1.2164 B rarrow A V 29272.73 Z
Douglas, 1941
           B larrow X 3 52346.69 Z
missing citation; Johns, Grimm, et al., 1967
c 3Sigma+ 12           
C' 1Delta 45981.0 2610.02 Z 46.62  12.757 0.390  0.001219 13 -0.00002 1.1963 C' lrarrow A V 23029.21 Z
missing citation
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
b 3Sigma(-)     [12.126]   [0.00128]  [1.2271] b rarrow a R 27060.8 Z
Lochte-Holtgreven and van der Vleugel, 1931; Almy and Horsfall, 1937
A 1Pi 23135.8 2250.99 Z 56.665 14 -15.83 12.2952 15 16 17 0.8346 18  [0.001451] 7  1.2186 A 19 lrarrow X RV 23073.96 Z
missing citation; Almy and Horsfall, 1937; Thrush, 1960; missing citation
a 3Pi 20    [12.667] 21   [0.00122]  [1.2006]  
X 1Sigma+ 0 2366.90 Z 49.395 22 0.364 12.021 23 0.412  0.001242 24 -0.000026 1.2324 25  

Notes

1Fragments in the region 74420 - 74523 cm-1.
2Fragments only.
3Nearly undegraded, headless band.
4The rotational constants for the 4s state and the 3d complex were re-determined by Johns and Lepard Johns and Lepard, 1975 using a model which gives proper consideration to the effects of s~d mixing. Ginter Ginter, 1966 obtained effective constants for the four states involved.
5missing note
6Predissociation in v=2 for J>8. v=3 perturbed at low J.
7Additional Dv and higher order constants in Johns, Grimm, et al., 1967.
8missing note
9Theoretical calculations Browne and Greenawalt, 1970, Pearson, Bender, et al., 1971 predict a double minimum potential curve.
10missing note
11H0 = +0.56E-9.
12The lowest 3Sigma+ state, Te ~51700 Grimaldi, Lecourt, et al., 1966, Pearson, Bender, et al., 1971, is predicted Pearson, Bender, et al., 1971 to be Rydberg-like (3ssigma) and quasi-bound at small internuclear distances, but valence-like and repulsive (dissociating into ground state atoms) for separations larger than 1.45 Å.
13He ~1.00E-7
14This state has a potential hump Herzberg and Mundie, 1940, Johns, Grimm, et al., 1967 of approximately 0.155 eV Hurley, 1961, Blint and Goddard, 1974.
15Lambda-type doubling, Deltavef = +[0.0389-0.027(v+1/2)]J(J+1).
16Predissociation by rotation. J' of the first missing or first diffuse lines: v'=0, em./abs = 27/30; v'=1, em./abs = 21/24; v'=2, em./abs = 14/17; v'=3, em./abs = -/6.
17muel(v=0) = 0.58 D Thomson and Dalby, 1969.
18alphav= +0.1322(v+1/2)2 - 0.05188(v+1/2)3
19Radiative lifetime tau = 159 ns; f00 = 0.035 Smith, 1971.
20A0 = +5.95. Theoretical estimates of Te range from 2800 to 9700 cm-1; see the summary in Harrison and Allen, 1969, also Blint and Goddard, 1974.
21Lambda-type doubling; see Almy and Horsfall, 1937.
22missing note
23muel(v=0)= 1.27 D Thomson and Dalby, 1969. Theory Stevens and Lipscomb, 1965 predicts a large negative rotational magnetic moment of -8.27 muN.
24Higher order constants in Johns, Grimm, et al., 1967.
25Summary of theoretical calculations see ref. in Cade and Huo, 1967, Harrison and Allen, 1969, Banyard and Taylor, 1975, Meyer and Rosmus, 1975.
26From the predissociation by rotation in A 1Pi Johns, Grimm, et al., 1967; see 16. The estimated height (see 14) of the potential hump in A 1Pi was subtracted from the extrapolated energy of the potential maximum. Good agreement with theory [ Ellison, 1965, additional results summarized in Meyer and Rosmus, 1975].
27From the observation of Rydberg states in the absorption spectrum Bauer, Herzberg, et al., 1964; theoretical computations Griffing and Simons, 1975 give 9.53 eV.

References

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Constants of diatomic molecules, NIST Free Links, 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]

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 B1«SIGMA»+ 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: B1«SIGMA»+ and lowest 3«SIGMA»+ 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 A1«PI» 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(1«SIGMA») and A(1«PI») 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 A1«PI»-X1«SIGMA»+ 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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