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Experimental data for BCl3+ (Boron Trichloride cation)

22 02 02 11 45
Other names
Borane, trichloro-; Boron chloride; Boron chloride (BCl3); Boron trichloride; Chlorure de bore; Trichloroboron; Trichloroborane;
INChI INChIKey SMILES IUPAC name
InChI=1S/BCl3/c2-1(3)4 FAQYAMRNWDIXMY-UHFFFAOYSA-N ClB(Cl)Cl Trichloroborane
State Conformation
1A1' D3H
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 -403.00 2.10 kJ mol-1 JANAF
Hfg(0K) enthalpy of formation -402.00 2.10 kJ mol-1 JANAF
Entropy (298.15K) entropy 290.17   J K-1 mol-1 JANAF
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 14.02   kJ mol-1 JANAF
Heat Capacity (298.15K) heat capacity 62.39   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 A1' 471   1951Scr/Lac:386-387       11B
2 A2" 460          
3 E' 956          
4 E' 243          

vibrational zero-point energy: 1664.5 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for BCl3+ (Boron Trichloride cation).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
       

Calculated rotational constants for BCl3+ (Boron Trichloride cation).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Boron Trichloride cation

Point Group D3h


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
rBCl 1.742   1 2 1976Hellwege(II/7)

Cartesians
Atom x (Å) y (Å) z (Å)
B1 0.0000 0.0000 0.0000
Cl2 0.0000 1.7421 0.0000
Cl3 1.5087 -0.8711 0.0000
Cl4 -1.5087 -0.8711 0.0000

Atom - Atom Distances bond lengths
Distances in Å
  B1 Cl2 Cl3 Cl4
B1   1.74211.74211.7421
Cl2 1.7421   3.01743.0174
Cl3 1.74213.0174   3.0174
Cl4 1.74213.01743.0174  

Calculated geometries for BCl3+ (Boron Trichloride cation).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl2 B1 Cl3 120.000 Cl2 B1 Cl4 120.000
Cl3 B1 Cl4 120.000

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
B-Cl 3

Connectivity
Atom 1 Atom 2
B1 Cl2
B1 Cl3
B1 Cl4
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A1'

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
11.640 0.020 11.640   webbook

Electron Affinity (eV)
Electron Affinity unc. reference
0.330 0.200 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 1A1' D3h True       0.000 NSRDS-NBS10   D3h 0 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 BCl3+ (Boron Trichloride cation).
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 1A1' D3h True       D3h 0 1

Calculated electric quadrupole moments for BCl3+ (Boron Trichloride cation).
Electric dipole polarizability (Å3) polarizability
alpha unc. Reference
8.700   1998Gus/Rui:163

Calculated electric dipole polarizability for BCl3+ (Boron Trichloride cation).

References
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squib reference DOI
1951Scr/Lac:386-387 RE Scruby, JR Lacher, JD Park "The Infrared Spectrum of Boron Trichloride" J. Chem. Phys. 19, 386 (1951) 10.1063/1.1748228
1976Hellwege(II/7) Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.  
1998Gus/Rui:163 M Gussoni, R Rui, G Zerbi "Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values" J. Mol. Struct. 447 (1998) 163-215 10.1016/S0022-2860(97)00292-5
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.  
NSRDS-NBS10 R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967 10.6028/NBS.NSRDS.10
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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