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Experimental data for HBNH (Boranimine)

22 02 02 11 45
Other names
Borane, imino-; Iminoborane;
INChI INChIKey SMILES IUPAC name
InChI=1S/BH2N/c1-2/h1-2H LNLSXDSWJBUPHM-UHFFFAOYSA-N B=N
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
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 3711   webbook      
2 Σ 2775   webbook      
3 Σ 1786   webbook      
4 Π 677   webbook      
5 Π 461   webbook      

vibrational zero-point energy: 5273.9 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for HBNH (Boranimine).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  1.09934   1987Kaw/Kaw:6331

Calculated rotational constants for HBNH (Boranimine).
Product of moments of inertia moments of inertia
15.33439amu Å2   2.546375E-39gm cm2
Geometric Data
picture of Boranimine

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

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for HBNH (Boranimine).

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
H-N 1
B=N 1

Connectivity
Atom 1 Atom 2
B1 N2
B1 H3
N2 H4
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1Σ
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           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 HBNH (Boranimine).
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

Calculated electric quadrupole moments for HBNH (Boranimine).

References
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squib reference DOI
1987Kaw/Kaw:6331 Y Kawashima, K Kawaguchi, E Hirota "Detection of HBNH by infrared diode laser spectroscopy" J. Chem. Phys. 87(11) 6331, 1987 10.1063/1.453462
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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